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Sample records for volt ampere reactive

  1. Sky Volt | Open Energy Information

    Open Energy Info (EERE)

    Volt Jump to: navigation, search Name Sky Volt Facility Sky Volt Sector Wind energy Facility Type Community Wind Facility Status In Service Owner Sky Volt LLC (community owned)...

  2. HelioVolt Corporation | Open Energy Information

    Open Energy Info (EERE)

    search Name: HelioVolt Corporation Place: Austin, Texas Zip: TX 78744 Product: Copper indium gallium selenide (CIGS) thin-film PV module manufacturer based in Austin,...

  3. Bonneville Power Ampere Annex Z-995 Building

    High Performance Buildings Database

    Vancouver, WA The Bonneville Power Administration (BPA), a federal agency headquartered in Portland, Oregon, provides about half of the electricity used in the Pacific Northwest and operates more than three-fourths of the region's high-voltage transmission. Because BPA markets power at cost from 31 federal dams, its rates are among the least expensive electricity in the country. The Ampere Annex project is a renovation of an exisiting 60-year-old standard warehouse building located within the Ross Complex.

  4. Chevy Volt Electrifies DOE Headquarters | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Chevy Volt Electrifies DOE Headquarters Chevy Volt Electrifies DOE Headquarters December 9, 2010 - 7:05pm Addthis Dennis A. Smith Director, National Clean Cities Yesterday, ...

  5. The Department of Energy's Innovation in GM's Chevrolet Volt | Department

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    of Energy The Department of Energy's Innovation in GM's Chevrolet Volt The Department of Energy's Innovation in GM's Chevrolet Volt January 11, 2011 - 11:49am Addthis Chevy Volt and replica battery | Photo Courtesy of Argonne Lab's Flickr Chevy Volt and replica battery | Photo Courtesy of Argonne Lab's Flickr Last Thursday was a big day in the world of advanced vehicle batteries. On January 6, the Department of Energy's Argonne National Laboratory announced that General Motors and its

  6. Steady State Load Characterization Fact Sheet: 2012 Chevy Volt

    SciTech Connect (OSTI)

    Don Scoffield

    2015-01-01

    This fact sheet characterizes the steady state charging behavior of a 2012 Chevy Volt. Both level 1 charging (120 volt) and level 2 charging (208 volts) is investigated. This fact sheet contains plots of efficiency, power factor, and current harmonics as vehicle charging is curtailed. Prominent current harmonics are also displayed in a histogram for various charge rates.

  7. A Tariff for Reactive Power

    SciTech Connect (OSTI)

    Kueck, John D; Kirby, Brendan J; Li, Fangxing; Tufon, Christopher; Isemonger, Alan

    2008-07-01

    Two kinds of power are required to operate an electric power system: real power, measured in watts, and reactive power, measured in volt-amperes reactive or VARs. Reactive power supply is one of a class of power system reliability services collectively known as ancillary services, and is essential for the reliable operation of the bulk power system. Reactive power flows when current leads or lags behind voltage. Typically, the current in a distribution system lags behind voltage because of inductive loads such as motors. Reactive power flow wastes energy and capacity and causes voltage droop. To correct lagging power flow, leading reactive power (current leading voltage) is supplied to bring the current into phase with voltage. When the current is in phase with voltage, there is a reduction in system losses, an increase in system capacity, and a rise in voltage. Reactive power can be supplied from either static or dynamic VAR sources. Static sources are typically transmission and distribution equipment, such as capacitors at substations, and their cost has historically been included in the revenue requirement of the transmission operator (TO), and recovered through cost-of-service rates. By contrast, dynamic sources are typically generators capable of producing variable levels of reactive power by automatically controlling the generator to regulate voltage. Transmission system devices such as synchronous condensers can also provide dynamic reactive power. A class of solid state devices (called flexible AC transmission system devices or FACTs) can provide dynamic reactive power. One specific device has the unfortunate name of static VAR compensator (SVC), where 'static' refers to the solid state nature of the device (it does not include rotating equipment) and not to the production of static reactive power. Dynamic sources at the distribution level, while more costly would be very useful in helping to regulate local voltage. Local voltage regulation would reduce system losses, increase circuit capacity, increase reliability, and improve efficiency. Reactive power is theoretically available from any inverter-based equipment such as photovoltaic (PV) systems, fuel cells, microturbines, and adjustable-speed drives. However, the installation is usually only economical if reactive power supply is considered during the design and construction phase. In this report, we find that if the inverters of PV systems or the generators of combined heat and power (CHP) systems were designed with capability to supply dynamic reactive power, they could do this quite economically. In fact, on an annualized basis, these inverters and generators may be able to supply dynamic reactive power for about $5 or $6 per kVAR. The savings from the local supply of dynamic reactive power would be in reduced losses, increased capacity, and decreased transmission congestion. The net savings are estimated to be about $7 per kVAR on an annualized basis for a hypothetical circuit. Thus the distribution company could economically purchase a dynamic reactive power service from customers for perhaps $6/kVAR. This practice would provide for better voltage regulation in the distribution system and would provide an alternate revenue source to help amortize the cost of PV and CHP installations. As distribution and transmission systems are operated under rising levels of stress, the value of local dynamic reactive supply is expected to grow. Also, large power inverters, in the range of 500 kW to 1 MW, are expected to decrease in cost as they become mass produced. This report provides one data point which shows that the local supply of dynamic reactive power is marginally profitable at present for a hypothetical circuit. We expect that the trends of growing power flow on the existing system and mass production of inverters for distributed energy devices will make the dynamic supply of reactive power from customers an integral component of economical and reliable system operation in the future.

  8. AVTA: 2011 Chevrolet Volt Testing Results

    Broader source: Energy.gov [DOE]

    The Vehicle Technologies Office's Advanced Vehicle Testing Activity carries out testing on a wide range of advanced vehicles and technologies on dynamometers, closed test tracks, and on-the-road. These results provide benchmark data that researchers can use to develop technology models and guide future research and development. The following reports describe results of testing done on a Chevrolet Volt 2011. The baseline performance testing provides a point of comparison for the other test results. Taken together, these reports give an overall view of how this vehicle functions under extensive testing. This research was conducted by Idaho National Laboratory.

  9. AVTA: 2013 Chevrolet Volt Testing Results

    Broader source: Energy.gov [DOE]

    The Vehicle Technologies Office's Advanced Vehicle Testing Activity carries out testing on a wide range of advanced vehicles and technologies on dynamometers, closed test tracks, and on-the-road. These results provide benchmark data that researchers can use to develop technology models and guide future research and development. The following reports describe results of testing done on a 2013 Chevrolet Volt. Baseline and battery testing data collected at Argonne National Laboratory is available in summary and CSV form on the Argonne Downloadable Dynometer Database site (http://www.anl.gov/energy-systems/group/downloadable-dynamometer-databas...). The reports for download here are based on research done at Idaho National Laboratory. Taken together, these reports give an overall view of how this vehicle functions under extensive testing.

  10. SeaVolt Technologies formerly Sea Power Associates | Open Energy...

    Open Energy Info (EERE)

    The company's Wave Rider system, which is still in prototype stages, uses buoys and hydraulic pumps to convert the movement of ocean waves into electricity. References: SeaVolt...

  11. A Method for Evaluating Volt-VAR Optimization Field Demonstrations

    SciTech Connect (OSTI)

    Schneider, Kevin P.; Weaver, T. F.

    2014-08-31

    In a regulated business environment a utility must be able to validate that deployed technologies provide quantifiable benefits to the end-use customers. For traditional technologies there are well established procedures for determining what benefits will be derived from the deployment. But for many emerging technologies procedures for determining benefits are less clear and completely absent in some cases. Volt-VAR Optimization is a technology that is being deployed across the nation, but there are still numerous discussions about potential benefits and how they are achieved. This paper will present a method for the evaluation, and quantification of benefits, for field deployments of Volt-VAR Optimization technologies. In addition to the basic methodology, the paper will present a summary of results, and observations, from two separate Volt-VAR Optimization field evaluations using the proposed method.

  12. Measurements of the volt-ampere characteristics and the breakdown voltages of direct-current helium and hydrogen discharges in microgaps

    SciTech Connect (OSTI)

    Klas, M.; Matej?ik, .; Radjenovi?, B.; Radmilovi?-Radjenovi?, M.

    2014-10-15

    The discharge phenomena for micro meter gap sizes include many interesting problems from engineering and physical perspectives. In this paper, the authors deal with the experimental and theoretical results of the breakdown voltage and current-voltage characteristics of the direct-current helium and hydrogen discharges. The measurements were performed at a constant pressure of around one atmosphere, while varying the gap size between two parallel plane tungsten electrodes between 1??m and 100??m. From the measured breakdown voltage curves, the effective yields and the ionization coefficients were derived for both gases. Present data for the ionization coefficients correlate with the data obtained for the breakdown voltage curves measured for fixed 100??m interelectrode separation. The current-voltage characteristics were plotted for the various gap sizes illustrating the role of the field emission effects in the microgaps. Based on the Fowler-Nordheim theory, the enhancement factors were determined. The gap spacing dependence of the field emission current can be explained by the introduction of two ideas, the first being a space charge effect by emitted electrons, and the second a change in the breakdown mechanism. Experimental results, presented here, demonstrate that Townsend phenomenology breaks down when field emission becomes the key mechanism affecting the breakdown and deforming the left hand side of the breakdown voltage curves.

  13. AVTA: Chevrolet Volt ARRA Vehicle Demonstration Project Data

    Broader source: Energy.gov [DOE]

    The Vehicle Technologies Office's Advanced Vehicle Testing Activity carries out testing on a wide range of advanced vehicles and technologies on dynamometers, closed test tracks, and on-the-road. These results provide benchmark data that researchers can use to develop technology models and guide future research and development. The American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following reports summarize data collected from a project General Motors conducted to deploy 150 2011 Chevrolet Volts around the country. This research was conducted by Idaho National Laboratory.

  14. The Breakthrough Behind the Chevy Volt Battery | U.S. DOE Office of Science (SC)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    The Breakthrough Behind the Chevy Volt Battery Stories of Discovery & Innovation The Breakthrough Behind the Chevy Volt Battery Enlarge Photo Image courtesy of General Motors The 2011 Chevrolet Volt's 16 kWh battery can be recharged using a 120V or 240V outlet. The car's lithium-ion battery is based on technology developed at Argonne National Laboratory. Enlarge Photo Illustration courtesy Argonne National Laboratory This illustration shows the inner workings of a lithium-ion battery. When

  15. AVTA: ARRA EV Project Chevrolet Volt Data Summary Reports

    Broader source: Energy.gov [DOE]

    The Vehicle Technologies Office's Advanced Vehicle Testing Activity carries out testing on a wide range of advanced vehicles and technologies on dynamometers, closed test tracks, and on-the-road. These results provide benchmark data that researchers can use to develop technology models and guide future research and development. The American Recovery and Reinvestment Act supported a number of projects that together made up the largest ever deployment of plug-in electric vehicles and charging infrastructure in the U.S. The following reports provide summary overviews of the 2,600 plug-in hybrid electric Chevrolet Volts deployed through the EV Project. It also deployed about 14,000 Level 2 PEV chargers and 300 DC fast chargers. Background data on how this data was collected is in the EV Project: About the Reports. This research was conducted by Idaho National Laboratory.

  16. What kind of charging infrastructure do Chevrolet Volts Drivers in The EV Project use?

    SciTech Connect (OSTI)

    John Smart

    2013-09-01

    This report summarizes key conclusions from analysis of data collected from Chevrolet Volts participating in The EV Project. Topics include how much Volt drivers charge at level 1 vs. level 2 rates and how much they charge at home vs. away from home.

  17. Advanced Vehicle Testing Activity Benchmark Testing of the Chevrolet Volt Onboard Charger

    SciTech Connect (OSTI)

    Richard Carlson

    2012-04-01

    This is a report for public consumption, for the AVTA website, detailing the testing and analysis of the benchmark testing conducted on the Chevrolet Volt on-board charger.

  18. Vehicle Technologies Office Merit Review 2015: 12 Volt Auxiliary Load On-road Analysis

    Broader source: Energy.gov [DOE]

    Presentation given by Idaho National Laboratory at 2015 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about 12 volt auxiliary...

  19. Tunable mega-ampere electron current propagation in solids by dynamic control of lattice melt

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    MacLellan, D.  A.; Carroll, D.  C.; Gray, R.  J.; Booth, N.; Burza, M.; Desjarlais, M.  P.; Du, F.; Neely, D.; Powell, H.  W.; Robinson, A.  P. L.; et al

    2014-10-31

    The influence of lattice-melt-induced resistivity gradients on the transport of mega-ampere currents of fast electrons in solids is investigated numerically and experimentally using laser-accelerated protons to induce isochoric heating. Tailoring the heating profile enables the resistive magnetic fields which strongly influence the current propagation to be manipulated. This tunable laser-driven process enables important fast electron beam properties, including the beam divergence, profile, and symmetry to be actively tailored, and without recourse to complex target manufacture.

  20. Actual Versus Estimated Utility Factor of a Large Set of Privately Owned Chevrolet Volts

    SciTech Connect (OSTI)

    John Smart; Thomas Bradley; Stephen Schey

    2014-04-01

    In order to determine the overall fuel economy of a plug-in hybrid electric vehicle (PHEV), the amount of operation in charge depleting (CD) versus charge sustaining modes must be determined. Mode of operation is predominantly dependent on customer usage of the vehicle and is therefore highly variable. The utility factor (UF) concept was developed to quantify the distance a group of vehicles has traveled or may travel in CD mode. SAE J2841 presents a UF calculation method based on data collected from travel surveys of conventional vehicles. UF estimates have been used in a variety of areas, including the calculation of window sticker fuel economy, policy decisions, and vehicle design determination. The EV Project, a plug-in electric vehicle charging infrastructure demonstration being conducted across the United States, provides the opportunity to determine the real-world UF of a large group of privately owned Chevrolet Volt extended range electric vehicles. Using data collected from Volts enrolled in The EV Project, this paper compares the real-world UF of two groups of Chevrolet Volts to estimated UF's based on J2841. The actual observed fleet utility factors (FUF) for the MY2011/2012 and MY2013 Volt groups studied were observed to be 72% and 74%, respectively. Using the EPA CD ranges, the method prescribed by J2841 estimates a FUF of 65% and 68% for the MY2011/2012 and MY2013 Volt groups, respectively. Volt drivers achieved higher percentages of distance traveled in EV mode for two reasons. First, they had fewer long-distance travel days than drivers in the national travel survey referenced by J2841. Second, they charged more frequently than the J2841 assumption of once per day - drivers of Volts in this study averaged over 1.4 charging events per day. Although actual CD range varied widely as driving conditions varied, the average CD ranges for the two Volt groups studied matched the EPA CD range estimates, so CD range variation did not affect FUF results.

  1. Battery Test Manual For 12 Volt Start/Stop Hybrid Electric Vehicles

    SciTech Connect (OSTI)

    Belt, Jeffrey R.

    2015-05-01

    This manual was prepared by and for the United Stated Advanced Battery Consortium (USABC) Electrochemical Energy Storage Team. It is based on the targets established for 12 Volt Start/Stop energy storage development and is similar (with some important changes) to an earlier manual for the former FreedomCAR program. The specific procedures were developed primarily to characterize the performance of energy storage devices relative to the USABC requirements. However, it is anticipated that these procedures will have some utility for characterizing 12 Volt Start/Stop hybrid energy storage device behavior in general.

  2. Engineering Design and Fabrication of an Ampere-Class Superconducting Photocathode Electron Gun

    SciTech Connect (OSTI)

    Ben-Zvi,I.

    2008-11-17

    Over the past three years, Advanced Energy Systems and Brookhaven National Laboratory (BNL) have been collaborating on the design of an Ampere- class superconducting photocathode electron gun. BNL performed the physics design of the overall system and RF cavity under prior programs. Advanced Energy Systems (AES) is currently responsible for the engineering design and fabrication of the electron gun under contract to BNL. We will report on the engineering design and fabrication status of the superconducting photocathode electron gun. The overall configuration of the cryomodule will be reviewed. The layout of the hermitic string, space frame, shielding package, and cold mass will be discussed. The engineering design of the gun cavity and removable cathode will be presented in detail and areas of technical risk will be highlighted. Finally, the fabrication sequence and fabrication status of the gun cavity will be discussed.

  3. How many electric miles do Nissan Leafs and Chevrolet Volts in The EV Project travel?

    SciTech Connect (OSTI)

    John Smart

    2014-05-01

    This paper presents travel statistics and metrics describing the driving behavior of Nissan Leaf and Chevrolet Volt drivers in the EV Project. It specifically quantifies the distance each group of vehicles drives each month. This paper will be published to INL's external website and will be accessible by the general public.

  4. How much are Chevrolet Volts in The EV Project driven in EV Mode?

    SciTech Connect (OSTI)

    John Smart

    2013-08-01

    This report summarizes key conclusions from analysis of data collected from Chevrolet Volts participating in The EV Project. Topics include how many miles are driven in EV mode, how far vehicles are driven between charging events, and how much energy is charged from the electric grid per charging event.

  5. Advanced Vehicle Testing Activity Cold Weather On-road Testing of the Chevrolet Volt

    SciTech Connect (OSTI)

    Smart, John

    2015-03-01

    This report details cold weather on-road testing of a Chevrolet Volt. It quantifies changes in efficiency and electric range as ambient temperature changes. It will be published to INL's AVTA website as an INL technical report and will be accessible to the general public.

  6. Evaluation of Multiple Inverter Volt-VAR Control Interactions with Realistic Grid Impedances

    SciTech Connect (OSTI)

    Chakraborty, Sudipta; Hoke, Anderson; Lundstrom, Blake

    2015-07-03

    Integration of large numbers of distributed photovoltaic (PV) systems in electric distribution circuits often requires advanced functions (e.g. volt-VAR, frequency-Watt etc.). However, significant concerns have been raised about potential for PV inverters with such controls to interact with one another in a way that could cause grid instability. The lack of standardized inverter models makes it hard to simulate such transient interactions in software. Similarly it is very hard to test these dynamic inverter interactions in the laboratory. In this paper, unique Power Hardware-in-the-Loop (PHIL) techniques are presented to experimentally test for interactions of multiple PV inverters connected to multiple points-of-common-coupling (PCCs) with grid impedances between them. Sample test results are provided from simulation-only scenarios and PHIL testing. Though simulation results indicated possible harmful interactions between inverters' volt-VAR controllers; no such interactions were found in the limited hardware testing.

  7. Where do Chevrolet Volt drivers in The EV Project charge when they have the opportunity to charge at work?

    SciTech Connect (OSTI)

    John Smart; Don Scoffield

    2014-03-01

    This paper investigates where Chevy Volt drivers in the EV Project charge when they have the opportunity to charge at work. Do they charge at home, work, or some other location.

  8. Connectivity-enhanced route selection and adaptive control for the Chevrolet Volt

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gonder, Jeffrey; Wood, Eric; Rajagopalan, Sai

    2016-01-01

    The National Renewable Energy Laboratory and General Motors evaluated connectivity-enabled efficiency enhancements for the Chevrolet Volt. A high-level model was developed to predict vehicle fuel and electricity consumption based on driving characteristics and vehicle state inputs. These techniques were leveraged to optimize energy efficiency via green routing and intelligent control mode scheduling, which were evaluated using prospective driving routes between tens of thousands of real-world origin/destination pairs. The overall energy savings potential of green routing and intelligent mode scheduling was estimated at 5% and 3%, respectively. Furthermore, these represent substantial opportunities considering that they only require software adjustments to implement.

  9. Connectivity-Enhanced Route Selection and Adaptive Control for the Chevrolet Volt: Preprint

    SciTech Connect (OSTI)

    Gonder, J.; Wood, E.; Rajagopalan, S.

    2014-09-01

    The National Renewable Energy Laboratory and General Motors evaluated connectivity-enabled efficiency enhancements for the Chevrolet Volt. A high-level model was developed to predict vehicle fuel and electricity consumption based on driving characteristics and vehicle state inputs. These techniques were leveraged to optimize energy efficiency via green routing and intelligent control mode scheduling, which were evaluated using prospective driving routes between tens of thousands of real-world origin/destination pairs. The overall energy savings potential of green routing and intelligent mode scheduling was estimated at 5% and 3% respectively. These represent substantial opportunities considering that they only require software adjustments to implement.

  10. 2011 Chevrolet Volt VIN 0815 Plug-In Hybrid Electric Vehicle Battery Test Results

    SciTech Connect (OSTI)

    Tyler Gray; Matthew Shirk; Jeffrey Wishart

    2013-07-01

    The U.S. Department of Energy (DOE) Advanced Vehicle Testing Activity (AVTA) program consists of vehicle, battery, and infrastructure testing on advanced technology related to transportation. The activity includes tests on plug-in hybrid electric vehicles (PHEVs), including testing the PHEV batteries when both the vehicles and batteries are new and at the conclusion of 12,000 miles of on-road fleet testing. This report documents battery testing performed for the 2011 Chevrolet Volt PHEV (VIN 1G1RD6E48BU100815). The battery testing was performed by the Electric Transportation Engineering Corporation (eTec) dba ECOtality North America. The Idaho National Laboratory and ECOtality North America collaborate on the AVTA for the Vehicle Technologies Program of the DOE.

  11. Mega-electron-volt ultrafast electron diffraction at SLAC National Accelerator Laboratory

    SciTech Connect (OSTI)

    Weathersby, S. P.; Brown, G.; Centurion, M.; Chase, T. F.; Coffee, R.; Corbett, J.; Eichner, J. P.; Frisch, J. C.; Fry, A. R.; Gühr, M.; Hartmann, N.; Hast, C.; Hettel, R.; Jobe, R. K.; Jongewaard, E. N.; Lewandowski, J. R.; Li, R. K.; Lindenberg, A. M.; Makasyuk, I.; May, J. E.; McCormick, D.; Nguyen, M. N.; Reid, A. H.; Shen, X.; Sokolowski-Tinten, K.; Vecchione, T.; Vetter, S. L.; Wu, J.; Yang, J.; Dürr, H. A.; Wang, X. J.

    2015-07-01

    Ultrafast electron probes are powerful tools, complementary to x-ray free-electron lasers, used to study structural dynamics in material, chemical, and biological sciences. High brightness, relativistic electron beams with femtosecond pulse duration can resolve details of the dynamic processes on atomic time and length scales. SLAC National Accelerator Laboratory recently launched the Ultrafast Electron Diffraction (UED) and microscopy Initiative aiming at developing the next generation ultrafast electron scattering instruments. As the first stage of the Initiative, a mega-electron-volt (MeV) UED system has been constructed and commissioned to serve ultrafast science experiments and instrumentation development. The system operates at 120-Hz repetition rate with outstanding performance. In this paper, we report on the SLAC MeV UED system and its performance, including the reciprocal space resolution, temporal resolution, and machine stability.

  12. What Kind of Charging Infrastructure Do Chevrolet Volt Drivers in The EV Project Use and When Do They Use It?

    SciTech Connect (OSTI)

    Shawn Salisbury

    2014-09-01

    This document will present information describing the charging behavior of Chevrolet Volts that were enrolled in the EV Project. It will included aggregated data from more than 1,800 vehicles regarding locations, power levels, and time-of-day of charging events performed by those vehicles. This document will be published to the INL AVTA website.

  13. Causal Analysis of the Inadvertent Contact with an Uncontrolled Electrical Hazardous Energy Source (120 Volts AC)

    SciTech Connect (OSTI)

    David E. James; Dennis E. Raunig; Sean S. Cunningham

    2014-10-01

    On September 25, 2013, a Health Physics Technician (HPT) was performing preparations to support a pneumatic transfer from the HFEF Decon Cell to the Room 130 Glovebox in HFEF, per HFEF OI 3165 section 3.5, Field Preparations. This activity involves an HPT setting up and climbing a portable ladder to remove the 14-C meter probe from above ball valve HBV-7. The HPT source checks the meter and probe and then replaces the probe above HBV-7, which is located above Hood ID# 130 HP. At approximately 13:20, while reaching past the HBV-7 valve position indicator switches in an attempt to place the 14-C meter probe in the desired location, the HPT’s left forearm came in contact with one of the three sets of exposed terminals on the valve position indication switches for HBV 7. This resulted in the HPT receiving an electrical shock from a 120 Volt AC source. Upon moving the arm, following the electrical shock, the HPT noticed two exposed electrical connections on a switch. The HPT then notified the HFEF HPT Supervisor, who in turn notified the MFC Radiological Controls Manager and HFEF Operations Manager of the situation. Work was stopped in the area and the hazard was roped off and posted to prevent access to the hazard. The HPT was escorted by the HPT Supervisor to the MFC Dispensary and then preceded to CFA medical for further evaluation. The individual was evaluated and released without any medical restrictions. Causal Factor (Root Cause) A3B3C01/A5B2C08: - Knowledge based error/Attention was given to wrong issues - Written Communication content LTA, Incomplete/situation not covered The Causal Factor (root cause) was attention being given to the wrong issues during the creation, reviews, verifications, and actual performance of HFEF OI-3165, which covers the need to perform the weekly source check and ensure placement of the probe prior to performing a “rabbit” transfer. This resulted in the hazard not being identified and mitigated in the procedure. Work activities with in HFEF-OI-3165 placed the HPT in proximity of an unmitigated hazard directly resulting in this event. Contributing Factor A3B3C04/A4B5C04: - Knowledge Based Error, LTA Review Based on Assumption That Process Will Not Change - Change Management LTA, Risks/consequences associated with change not adequately reviewed/assessed Prior to the pneumatic system being out of service, the probe and meter were not being source checked together. The source check issue was identified and addressed during the period of time when the system was out of service. The corrective actions for this issue resulted in the requirement that a meter and probe be source checked together as it is intended to be used. This changed the activity and required an HPT to weekly, when in use, remove and install the probe from above HBV-7 to meet the requirement of LRD 15001 Part 5 Article 551.5. Risks and consequences associated with this change were not adequately reviewed or assessed. Failure to identify the hazard associated with this change directly contributed to this event.

  14. MO-E-18C-05: Global Health Catalyst: A Novel Platform for Enhancing Access to Medical Physics Education and Research Excellence (AMPERE)

    SciTech Connect (OSTI)

    Ngwa, W; Moreau, M; Asana, L

    2014-06-15

    Purpose: To develop a platform for catalyzing collaborative global Cancer Care Education and Research (CaRE), with a prime focus on enhancing Access to Medical Physics Education and Research Excellence (AMPERE) Methods: An analysis of over 50 global health collaborations between partners in the U.S. and low and middle income countries (LMIC) in Africa was carried out to assess the models of collaborations in Education and Research and relative success. A survey was carried out with questions including: the nature of the collaboration, how it was initiated, impact of culture and other factors, and recommendations for catalyzing/enhancing such collaborations. An online platform called Global Health Catalyst was developed for enhancing AMPERE. Results: The analysis yielded three main models for global health collaborations with survey providing key recommendations on how to enhance such collaborations. Based on this, the platform was developed, and customized to allow Medical Physicists and other Radiation oncology (RadOnc) professionals interested in participating in Global health to readily do so e.g. teach an online course module, participate in training Medical Physicists or other RadOnc health professionals in LMIC, co-mentor students, residents or postdocs, etc. The growing list of features on the platform also include: a feature to enable people to easily find each other, form teams, operate more effectively as partners from different disciplines, institutions, nations and cultural backgrounds, share tools and technologies, obtain seed funding to develop curricula and/or embark upon new areas of investigation, and participate in humanitarian outreach: remote treatment planning assistance, and participation in virtual Chart Rounds, etc. Conclusion: The developed Global Health Catalyst platform could enable any Medical Physicist or RadoOnc professional interested in global health to readily participate in the Education/training of next generation RadOnc professionals and global health leaders, and enhance AMPERE, especially for LMIC.

  15. Permeable Reactive Barriers

    Broader source: Energy.gov [DOE]

    A permeable reactive barrier (PRB) is a zone of reactive material placed underground to intercept and react with a contaminant plume in ground water. Typically, PRBs are emplaced by replacing soils...

  16. System for reactivating catalysts

    DOE Patents [OSTI]

    Ginosar, Daniel M.; Thompson, David N.; Anderson, Raymond P.

    2010-03-02

    A method of reactivating a catalyst, such as a solid catalyst or a liquid catalyst is provided. The method comprises providing a catalyst that is at least partially deactivated by fouling agents. The catalyst is contacted with a fluid reactivating agent that is at or above a critical point of the fluid reactivating agent and is of sufficient density to dissolve impurities. The fluid reactivating agent reacts with at least one fouling agent, releasing the at least one fouling agent from the catalyst. The at least one fouling agent becomes dissolved in the fluid reactivating agent and is subsequently separated or removed from the fluid reactivating agent so that the fluid reactivating agent may be reused. A system for reactivating a catalyst is also disclosed.

  17. Reactive power compensator

    DOE Patents [OSTI]

    El-Sharkawi, Mohamed A.; Venkata, Subrahmanyam S.; Chen, Mingliang; Andexler, George; Huang, Tony

    1992-01-01

    A system and method for determining and providing reactive power compensation for an inductive load. A reactive power compensator (50,50') monitors the voltage and current flowing through each of three distribution lines (52a, 52b, 52c), which are supplying three-phase power to one or more inductive loads. Using signals indicative of the current on each of these lines when the voltage waveform on the line crosses zero, the reactive power compensator determines a reactive power compensator capacitance that must be connected to the lines to maintain a desired VAR level, power factor, or line voltage. Alternatively, an operator can manually select a specific capacitance for connection to each line, or the capacitance can be selected based on a time schedule. The reactive power compensator produces control signals, which are coupled through optical fibers (102/106) to a switch driver (110, 110') to select specific compensation capacitors (112) for connections to each line. The switch driver develops triggering signals that are supplied to a plurality of series-connected solid state switches (350), which control charge current in one direction in respect to ground for each compensation capacitor. During each cycle, current flows from ground to charge the capacitors as the voltage on the line begins to go negative from its positive peak value. The triggering signals are applied to gate the solid state switches into a conducting state when the potential on the lines and on the capacitors reaches a negative peak value, thereby minimizing both the potential difference and across the charge current through the switches when they begin to conduct. Any harmonic distortion on the potential and current carried by the lines is filtered out from the current and potential signals used by the reactive power compensator so that it does not affect the determination of the required reactive compensation.

  18. Reactive Power Compensator.

    DOE Patents [OSTI]

    El-Sharkawi, M.A.; Venkata, S.S.; Chen, M.; Andexler, G.; Huang, T.

    1992-07-28

    A system and method for determining and providing reactive power compensation for an inductive load. A reactive power compensator (50,50') monitors the voltage and current flowing through each of three distribution lines (52a, 52b, 52c), which are supplying three-phase power to one or more inductive loads. Using signals indicative of the current on each of these lines when the voltage waveform on the line crosses zero, the reactive power compensator determines a reactive power compensator capacitance that must be connected to the lines to maintain a desired VAR level, power factor, or line voltage. Alternatively, an operator can manually select a specific capacitance for connection to each line, or the capacitance can be selected based on a time schedule. The reactive power compensator produces control signals, which are coupled through optical fibers (102/106) to a switch driver (110, 110') to select specific compensation capacitors (112) for connections to each line. The switch driver develops triggering signals that are supplied to a plurality of series-connected solid state switches (350), which control charge current in one direction in respect to ground for each compensation capacitor. During each cycle, current flows from ground to charge the capacitors as the voltage on the line begins to go negative from its positive peak value. The triggering signals are applied to gate the solid state switches into a conducting state when the potential on the lines and on the capacitors reaches a negative peak value, thereby minimizing both the potential difference and across the charge current through the switches when they begin to conduct. Any harmonic distortion on the potential and current carried by the lines is filtered out from the current and potential signals used by the reactive power compensator so that it does not affect the determination of the required reactive compensation. 26 figs.

  19. Reactive Power Compensating System.

    DOE Patents [OSTI]

    Williams, Timothy J.; El-Sharkawi, Mohamed A.; Venkata, Subrahmanyam S.

    1985-01-04

    The circuit was designed for the specific application of wind-driven induction generators. It has great potential for application in any situation where a varying reactive power load is present, such as with induction motors or generators, or for transmission network compensation.

  20. Reactive power compensating system

    DOE Patents [OSTI]

    Williams, Timothy J.; El-Sharkawi, Mohamed A.; Venkata, Subrahmanyam S.

    1987-01-01

    The reactive power of an induction machine is compensated by providing fixed capacitors on each phase line for the minimum compensation required, sensing the current on one line at the time its voltage crosses zero to determine the actual compensation required for each phase, and selecting switched capacitors on each line to provide the balance of the compensation required.

  1. 25000 Volts Under the Sea

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Volume One Film Collection Volume Two 75th Anniversary Hydropower in the Northwest Woody Guthrie Videos Strategic Direction Branding & Logos Power of the River History Book...

  2. Reactive facies: An approach for parameterizing field-scale reactive

    Office of Scientific and Technical Information (OSTI)

    transport models using geophysical methods (Journal Article) | SciTech Connect Reactive facies: An approach for parameterizing field-scale reactive transport models using geophysical methods Citation Details In-Document Search Title: Reactive facies: An approach for parameterizing field-scale reactive transport models using geophysical methods Authors: Sassen, D. ; Hubbard, S. S. ; Bea, S. ; Spycher, N. ; Chen, J. ; Spycher, N. ; Denham, M. Publication Date: 2012-05-01 OSTI Identifier:

  3. Reactive facies: An approach for parameterizing field-scale reactive

    Office of Scientific and Technical Information (OSTI)

    transport models using geophysical methods (Journal Article) | SciTech Connect Reactive facies: An approach for parameterizing field-scale reactive transport models using geophysical methods Citation Details In-Document Search Title: Reactive facies: An approach for parameterizing field-scale reactive transport models using geophysical methods × You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and

  4. Reactive Air Aluminization

    SciTech Connect (OSTI)

    Choi, Jung-Pyung; Chou, Y. S.; Stevenson, Jeffry W.

    2011-10-28

    Ferritic stainless steels and other alloys are of great interest to SOFC developers for applications such as interconnects, cell frames, and balance of plant components. While these alloys offer significant advantages (e.g., low material and manufacturing cost, high thermal conductivity, and high temperature oxidation resistance), there are challenges which can hinder their utilization in SOFC systems; these challenges include Cr volatility and reactivity with glass seals. To overcome these challenges, protective coatings and surface treatments for the alloys are under development. In particular, aluminization of alloy surfaces offers the potential for mitigating both evaporation of Cr from the alloy surface and reaction of alloy constituents with glass seals. Commercial aluminization processes are available to SOFC developers, but they tend to be costly due to their use of exotic raw materials and/or processing conditions. As an alternative, PNNL has developed Reactive Air Aluminization (RAA), which offers a low-cost, simpler alternative to conventional aluminization methods.

  5. Reactive Air Aluminizing - Energy Innovation Portal

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Find More Like This Return to Search Reactive Air Aluminizing Pacific Northwest National Laboratory Contact PNNL About This Technology Reactive Air Aluminizing process diagram ...

  6. Feasibility study of a 200 ampere battery

    SciTech Connect (OSTI)

    Baldwin, A.R.

    1991-06-01

    The results of a Sandia National Laboratories program to design and develop a high-current thermal battery for the Hypersonic Weapons Technology Program are presented. The feasibility of a 200 A, 150 s, 12 Vdc primary battery was demonstrated under ambient conditions. New header feedthrough design concepts were used, and new internal current collectors and internal power leads were considered. The Li(Si)/LiBr-LiCl-LiF/FeS{sub 2} electrochemical system has shown exceptional performance at the high-current operation conditions. A high-rate Zinc/Silver Oxide secondary cell was also evaluated, and the results are presented in this report. These cells exhibited excellent high-rate discharge performance. 5 refs., 19 figs., 8 tabs.

  7. Engine combustion control via fuel reactivity stratification

    DOE Patents [OSTI]

    Reitz, Rolf Deneys; Hanson, Reed M.; Splitter, Derek A.; Kokjohn, Sage L.

    2015-07-14

    A compression ignition engine uses two or more fuel charges having two or more reactivities to control the timing and duration of combustion. In a preferred implementation, a lower-reactivity fuel charge is injected or otherwise introduced into the combustion chamber, preferably sufficiently early that it becomes at least substantially homogeneously dispersed within the chamber before a subsequent injection is made. One or more subsequent injections of higher-reactivity fuel charges are then made, and these preferably distribute the higher-reactivity matter within the lower-reactivity chamber space such that combustion begins in the higher-reactivity regions, and with the lower-reactivity regions following thereafter. By appropriately choosing the reactivities of the charges, their relative amounts, and their timing, combustion can be tailored to achieve optimal power output (and thus fuel efficiency), at controlled temperatures (and thus controlled NOx), and with controlled equivalence ratios (and thus controlled soot).

  8. Engine combustion control via fuel reactivity stratification

    DOE Patents [OSTI]

    Reitz, Rolf Deneys; Hanson, Reed M; Splitter, Derek A; Kokjohn, Sage L

    2013-12-31

    A compression ignition engine uses two or more fuel charges having two or more reactivities to control the timing and duration of combustion. In a preferred implementation, a lower-reactivity fuel charge is injected or otherwise introduced into the combustion chamber, preferably sufficiently early that it becomes at least substantially homogeneously dispersed within the chamber before a subsequent injection is made. One or more subsequent injections of higher-reactivity fuel charges are then made, and these preferably distribute the higher-reactivity matter within the lower-reactivity chamber space such that combustion begins in the higher-reactivity regions, and with the lower-reactivity regions following thereafter. By appropriately choose the reactivities of the charges, their relative amounts, and their timing, combustion can be tailored to achieve optimal power output (and thus fuel efficiency), at controlled temperatures (and thus controlled NOx), and with controlled equivalence ratios (and thus controlled soot).

  9. Gamma Survey of a Permeable Reactive Barrier at Monticello, Utah...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Gamma Survey of a Permeable Reactive Barrier at Monticello, Utah Gamma Survey of a Permeable Reactive Barrier at Monticello, Utah Gamma Survey of a Permeable Reactive Barrier at...

  10. Reactive composite compositions and mat barriers

    DOE Patents [OSTI]

    Langton, Christine A. (Aiken, SC); Narasimhan, Rajendran (Evans, GA); Karraker, David G. (Aiken, SC)

    2001-01-01

    A hazardous material storage area has a reactive multi-layer composite mat which lines an opening into which a reactive backfill and hazardous material are placed. A water-inhibiting cap may cover the hazardous material storage area. The reactive multi-layer composite mat has a backing onto which is placed an active layer which will neutralize or stabilize hazardous waste and a fronting layer so that the active layer is between the fronting and backing layers. The reactive backfill has a reactive agent which can stabilize or neutralize hazardous material and inhibit the movement of the hazardous material through the hazardous material storage area.

  11. GreenVolts | Open Energy Information

    Open Energy Info (EERE)

    for Others) for this property. Partnering Center within NREL National Center for Photovoltaics Partnership Year 2009 Link to project description http:www.nrel.gov...

  12. HydroVolts | Open Energy Information

    Open Energy Info (EERE)

    Hydro Product: Aims to develop renewable energy from canals, waterways, streams, and ocean currents Website: www.hydrovolts.com Coordinates: 47.645778, -122.3257532 Show...

  13. HelioVolt Inc | Open Energy Information

    Open Energy Info (EERE)

    Dr Place: Austin, Texas Zip: 78744 Region: Texas Area Sector: Solar Product: Thin-film solar panel producer Website: www.heliovolt.net Coordinates: 30.216908, -97.685078...

  14. Layered reactive particles with controlled geometries, energies, and reactivities, and methods for making the same

    DOE Patents [OSTI]

    Fritz, Gregory M; Knepper, Robert Allen; Weihs, Timothy P; Gash, Alexander E; Sze, John S

    2013-04-30

    An energetic composite having a plurality of reactive particles each having a reactive multilayer construction formed by successively depositing reactive layers on a rod-shaped substrate having a longitudinal axis, dividing the reactive-layer-deposited rod-shaped substrate into a plurality of substantially uniform longitudinal segments, and removing the rod-shaped substrate from the longitudinal segments, so that the reactive particles have a controlled, substantially uniform, cylindrically curved or otherwise rod-contoured geometry which facilitates handling and improves its packing fraction, while the reactant multilayer construction controls the stability, reactivity and energy density of the energetic composite.

  15. Rejuvenating Permeable Reactive Barriers by Chemical Flushing

    Broader source: Energy.gov [DOE]

    Final Report:Rejuvenating Permeable Reactive Barriers by Chemical Flushing,U.S. Environmental Protection Agency, Region 8 Support.August 2004

  16. Interfacial Structure and Reactivity | Argonne National Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    a robust, molecular-scale understanding of its structure and reactivity? Research Context The transport of ions across the electrodeelectrolyte interface can lead to kinetic...

  17. Directional Reactive Power Ground Plane Transmission - Energy...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Marketing SummaryORNL researchers have developed a pioneering power alternative to batteries using directional reactive power. Batteries are currently the primary option for...

  18. Shock Desensitization Experiments and Reactive Flow Modeling...

    Office of Scientific and Technical Information (OSTI)

    Shock Desensitization Experiments and Reactive Flow Modeling on Self-Sustaining LX-17 Detonation Waves Citation Details In-Document Search Title: Shock Desensitization Experiments ...

  19. Method for reactivating catalysts and a method for recycling supercritical fluids used to reactivate the catalysts

    DOE Patents [OSTI]

    Ginosar, Daniel M.; Thompson, David N.; Anderson, Raymond P.

    2008-08-05

    A method of reactivating a catalyst, such as a solid catalyst or a liquid catalyst. The method comprises providing a catalyst that is at least partially deactivated by fouling agents. The catalyst is contacted with a fluid reactivating agent that is at or above a critical point of the fluid reactivating agent and is of sufficient density to dissolve impurities. The fluid reactivating agent reacts with at least one fouling agent, releasing the at least one fouling agent from the catalyst. The at least one fouling agent becomes dissolved in the fluid reactivating agent and is subsequently separated or removed from the fluid reactivating agent so that the fluid reactivating agent may be reused. A system for reactivating a catalyst is also disclosed.

  20. General Reactive Atomistic Simulation Program

    Energy Science and Technology Software Center (OSTI)

    2004-09-22

    GRASP (General Reactive Atomistic Simulation Program) is primarily intended as a molecular dynamics package for complex force fields, The code is designed to provide good performance for large systems, either in parallel or serial execution mode, The primary purpose of the code is to realistically represent the structural and dynamic properties of large number of atoms on timescales ranging from picoseconds up to a microsecond. Typically the atoms form a representative sample of some material,more » such as an interface between polycrystalline silicon and amorphous silica. GRASP differs from other parallel molecular dynamics codes primarily due to it’s ability to handle relatively complicated interaction potentials and it’s ability to use more than one interaction potential in a single simulation. Most of the computational effort goes into the calculation of interatomic forces, which depend in a complicated way on the positions of all the atoms. The forces are used to integrate the equations of motion forward in time using the so-called velocity Verlet integration scheme. Alternatively, the forces can be used to find a minimum energy configuration, in which case a modified steepest descent algorithm is used.« less

  1. Reactivity control assembly for nuclear reactor

    DOE Patents [OSTI]

    Bollinger, Lawrence R. (Schenectady, NY)

    1984-01-01

    Reactivity control assembly for nuclear reactor comprises supports stacked above reactor core for holding control rods. Couplers associated with the supports and a vertically movable drive shaft have lugs at their lower ends for engagement with the supports.

  2. Groundwater well with reactive filter pack

    DOE Patents [OSTI]

    Gilmore, T.J.; Holdren, G.R. Jr.; Kaplan, D.I.

    1998-09-08

    A method and apparatus are disclosed for the remediation of contaminated soil and ground water wherein a reactive pack material is added to the annular fill material utilized in standard well construction techniques. 3 figs.

  3. Groundwater well with reactive filter pack

    DOE Patents [OSTI]

    Gilmore, Tyler J.; Holdren, Jr., George R.; Kaplan, Daniel I.

    1998-01-01

    A method and apparatus for the remediation of contaminated soil and ground water wherein a reactive pack material is added to the annular fill material utilized in standard well construction techniques.

  4. Characterization of Dual-Fuel Reactivity Controlled Compression...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Dual-Fuel Reactivity Controlled Compression Ignition (RCCI) Using Hydrated Ethanol and Diesel Fuel Characterization of Dual-Fuel Reactivity Controlled Compression Ignition (RCCI) ...

  5. Reactive power and harmonic compensation based on the generalized...

    Office of Scientific and Technical Information (OSTI)

    Conference: Reactive power and harmonic compensation based on the generalized instantaneous reactive power theory for three-phase power systems Citation Details In-Document Search ...

  6. Comparison of Conventional Diesel and Reactivity Controlled Compressio...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Conventional Diesel and Reactivity Controlled Compression Ignition (RCCI) Combustion in a Light-Duty Engine Comparison of Conventional Diesel and Reactivity Controlled Compression ...

  7. Reactivity of Ozone with Solid Potassium Iodide Investigated...

    Office of Scientific and Technical Information (OSTI)

    Reactivity of Ozone with Solid Potassium Iodide Investigated by Atomic Force Microscopy Citation Details In-Document Search Title: Reactivity of Ozone with Solid Potassium...

  8. Water reactive hydrogen fuel cell power system

    DOE Patents [OSTI]

    Wallace, Andrew P; Melack, John M; Lefenfeld, Michael

    2014-11-25

    A water reactive hydrogen fueled power system includes devices and methods to combine reactant fuel materials and aqueous solutions to generate hydrogen. The generated hydrogen is converted in a fuel cell to provide electricity. The water reactive hydrogen fueled power system includes a fuel cell, a water feed tray, and a fuel cartridge to generate power for portable power electronics. The removable fuel cartridge is encompassed by the water feed tray and fuel cell. The water feed tray is refillable with water by a user. The water is then transferred from the water feed tray into the fuel cartridge to generate hydrogen for the fuel cell which then produces power for the user.

  9. Water reactive hydrogen fuel cell power system

    DOE Patents [OSTI]

    Wallace, Andrew P; Melack, John M; Lefenfeld, Michael

    2014-01-21

    A water reactive hydrogen fueled power system includes devices and methods to combine reactant fuel materials and aqueous solutions to generate hydrogen. The generated hydrogen is converted in a fuel cell to provide electricity. The water reactive hydrogen fueled power system includes a fuel cell, a water feed tray, and a fuel cartridge to generate power for portable power electronics. The removable fuel cartridge is encompassed by the water feed tray and fuel cell. The water feed tray is refillable with water by a user. The water is then transferred from the water feed tray into a fuel cartridge to generate hydrogen for the fuel cell which then produces power for the user.

  10. Nuclear engine flow reactivity shim control

    DOE Patents [OSTI]

    Walsh, J.M.

    1973-12-11

    A nuclear engine control system is provided which automatically compensates for reactor reactivity uncertainties at the start of life and reactivity losses due to core corrosion during the reactor life in gas-cooled reactors. The coolant gas flow is varied automatically by means of specially provided control apparatus so that the reactor control drums maintain a predetermined steady state position throughout the reactor life. This permits the reactor to be designed for a constant drum position and results in a desirable, relatively flat temperature profile across the core. (Official Gazette)

  11. Method For Reactivating Solid Catalysts Used For Alklation Reactions

    DOE Patents [OSTI]

    Ginosar, Daniel M.; Thompson, David N.; Coates, Kyle; Zalewski, David J.; Fox, Robert V.

    2005-05-03

    A method for reactivating a solid alkylation catalyst is provided which can be performed within a reactor that contains the alkylation catalyst or outside the reactor. Effective catalyst reactivation is achieved whether the catalyst is completely deactivated or partially deactivated. A fluid reactivating agent is employed to dissolve catalyst fouling agents and also to react with such agents and carry away the reaction products. The deactivated catalyst is contacted with the fluid reactivating agent under pressure and temperature conditions such that the fluid reactivating agent is dense enough to effectively dissolve the fouling agents and any reaction products of the fouling agents and the reactivating agent. Useful pressures and temperatures for reactivation include near-critical, critical, and supercritical pressures and temperatures for the reactivating agent. The fluid reactivating agent can include, for example, a branched paraffin containing at least one tertiary carbon atom, or a compound that can be isomerized to a molecule containing at least one tertiary carbon atom.

  12. Method for reactivating solid catalysts used in alkylation reactions

    DOE Patents [OSTI]

    Ginosar, Daniel M.; Thompson, David N.; Coates, Kyle; Zalewski, David J.; Fox, Robert V.

    2003-06-17

    A method for reactivating a solid alkylation catalyst is provided which can be performed within a reactor that contains the alkylation catalyst or outside the reactor. Effective catalyst reactivation is achieved whether the catalyst is completely deactivated or partially deactivated. A fluid reactivating agent is employed to dissolve catalyst fouling agents and also to react with such agents and carry away the reaction products. The deactivated catalyst is contacted with the fluid reactivating agent under pressure and temperature conditions such that the fluid reactivating agent is dense enough to effectively dissolve the fouling agents and any reaction products of the fouling agents and the reactivating agent. Useful pressures and temperatures for reactivation include near-critical, critical, and supercritical pressures and temperatures for the reactivating agent. The fluid reactivating agent can include, for example, a branched paraffin containing at least one tertiary carbon atom, or a compound that can be isomerized to a molecule containing at least one tertiary carbon atom.

  13. Neutron Radiography Reactor Reactivity -- Focused Lessons Learned

    SciTech Connect (OSTI)

    Eric Woolstenhulme; Randal Damiana; Kenneth Schreck; Ann Marie Phillips; Dana Hewit

    2010-11-01

    As part of the Global Threat Reduction Initiative, the Neutron Radiography Reactor (NRAD) at the Idaho National Laboratory (INL) was converted from using highly enriched uranium (HEU) to low enriched uranium (LEU) fuel. After the conversion, NRAD resumed operations and is meeting operational requirements. Radiography image quality and the number of images that can be produced in a given time frame match pre-conversion capabilities. However, following the conversion, NRADs excess reactivity with the LEU fuel was less than it had been with the HEU fuel. Although some differences between model predictions and actual performance are to be expected, the lack of flexibility in NRADs safety documentation prevented adjusting the reactivity by adding more fuel, until the safety documentation could be modified. To aid future reactor conversions, a reactivity-focused Lessons Learned meeting was held. This report summarizes the findings of the lessons learned meeting and addresses specific questions posed by DOE regarding NRADs conversion and reactivity.

  14. Reactivity control assembly for nuclear reactor. [LMFBR

    DOE Patents [OSTI]

    Bollinger, L.R.

    1982-03-17

    This invention, which resulted from a contact with the United States Department of Energy, relates to a control mechanism for a nuclear reactor and, more particularly, to an assembly for selectively shifting different numbers of reactivity modifying rods into and out of the core of a nuclear reactor. It has been proposed heretofore to control the reactivity of a breeder reactor by varying the depth of insertion of control rods (e.g., rods containing a fertile material such as ThO/sub 2/) in the core of the reactor, thereby varying the amount of neutron-thermalizing coolant and the amount of neutron-capturing material in the core. This invention relates to a mechanism which can advantageously be used in this type of reactor control system.

  15. Nuclear reactivity control using laser induced polarization

    DOE Patents [OSTI]

    Bowman, Charles D.

    1990-01-01

    A control element for reactivity control of a fission source provides an atomic density of .sup.3 He in a control volume which is effective to control criticality as the .sup.3 He is spin-polarized. Spin-polarization of the .sup.3 He affects the cross section of the control volume for fission neturons and hence, the reactivity. An irradiation source is directed within the .sup.3 He for spin-polarizing the .sup.3 He. An alkali-metal vapor may be included with the .sup.3 He where a laser spin-polarizes the alkali-metal atoms which in turn, spin-couple with .sup.3 He to spin-polarize the .sup.3 He atoms.

  16. Nuclear reactivity control using laser induced polarization

    DOE Patents [OSTI]

    Bowman, Charles D.

    1991-01-01

    A control element for reactivity control of a fission source provides an atomic density of .sup.3 He in a control volume which is effective to control criticality as the .sup.3 He is spin-polarized. Spin-polarization of the .sup.3 He affects the cross section of the control volume for fission neutrons and hence, the reactivity. An irradiation source is directed within the .sup.3 He for spin-polarizing the .sup.3 He. An alkali-metal vapor may be included with the .sup.3 He where a laser spin-polarizes the alkali-metal atoms which in turn, spin-couple with .sup.3 He to spin-polarize the .sup.3 He atoms.

  17. Microstructure, Phase Formation, and Stress of Reactively-Deposited Metal

    Office of Scientific and Technical Information (OSTI)

    Hydride Thin Films (Technical Report) | SciTech Connect Microstructure, Phase Formation, and Stress of Reactively-Deposited Metal Hydride Thin Films Citation Details In-Document Search Title: Microstructure, Phase Formation, and Stress of Reactively-Deposited Metal Hydride Thin Films This document summarizes research of reactively deposited metal hydride thin films and their properties. Reactive deposition processes are of interest, because desired stoichiometric phases are created in a

  18. Preparation of reactive beta-dicalcium silicate

    DOE Patents [OSTI]

    Shen, Ming-Shing (Laramie, WY, NJ); Chen, James M. (Rahway, NJ); Yang, Ralph T. (Amherst, NY)

    1982-01-01

    This invention relates to the preparation of fine particles of reactive beta-dicalcium silicate by means of a solid state process which comprises firing a mixture of calcium sulfate, silica and a reducing additive selected from the group consisting of calcium sulfide, carbon, carbon monoxide, methane and hydrogen, at a temperature of about 850.degree.-1000.degree. C. A carrier gas such as nitrogen or carbon dioxide may also be added, if desired. A high concentration of sulfur dioxide is a by-product of this process.

  19. Fossil power plant layup and reactivation

    SciTech Connect (OSTI)

    Tsou, J.L.

    1996-07-01

    In recent years, many utilities have developed excess generation capacity problems during period of low system load growth, particularly with new generation units coming on-line. System load studies may indicate that the situation is temporary and higher generation capacity will be needed in the near future. The objective of layup is to prevent component deterioration during the long shut down periods. This paper discusses equipment preservation practices in use in the industry and the advantages/disadvantages of various layup methods. Other issues related to plant layup and reactivation are also presented.

  20. Preparation of reactive beta-dicalcium silicate

    DOE Patents [OSTI]

    Shen, M.S.; Chen, J.M.; Yang, R.T.

    1980-02-28

    This invention relates to the preparation of fine particles of reactive beta-dicalcium silicate by means of a solid state process which comprises firing a mixture of calcium sulfate, silica, and a reducing additive selected from the group consisting of calcium sulfide, carbon, carbon monoxide, methane, and hydrogen, at a temperature of about 850 to 1000/sup 0/C. A carrier gas such as nitrogen or carbon dioxide may also be added, if desired. A high concentration of sulfur dioxide is a by-product of this process.

  1. Final Report Phase II: Performance Evaluation of Permeable Reactive

    Energy Savers [EERE]

    Barriers and Potential for Rejuvenation by Chemical Flushing | Department of Energy Report Phase II: Performance Evaluation of Permeable Reactive Barriers and Potential for Rejuvenation by Chemical Flushing Final Report Phase II: Performance Evaluation of Permeable Reactive Barriers and Potential for Rejuvenation by Chemical Flushing Final Report Phase II: Performance Evaluation of Permeable Reactive Barriers and Potential for Rejuvenation by Chemical Flushing PDF icon Final Report Phase II:

  2. Experimental Evidence for Self-Limiting Reactive Flow through...

    Office of Scientific and Technical Information (OSTI)

    We present a set of reactive transport experiments in cement fractures. The experiments simulate coupling between flow and reaction when acidic, COsub 2-rich fluids flow along a ...

  3. Chemically Reactive Working Fluids for the Capture and Transport...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Planar Optical Waveguide Coupler Transformers for High-Power Solar Enegy Collection and Transmission Chemically Reactive Working Fluids Low-Cost Light Weigh Thin Film Solar ...

  4. WP-07 Reactive Power Supplemental Proposal (wp07/initial)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    This modification is necessary in light of recent FERC cases regarding generation input cost for generation supplied reactive power and voltage control. On February 13, BPA...

  5. Advancing Reactive Tracer Methods for Measuring Thermal Evolution...

    Open Energy Info (EERE)

    and interpret reactive tracer tests - Development of suitable tracers to cover a range of reservoir temperature and residence time conditions - Testing the tools and tracers in a...

  6. Hydraulic Conductivity of the Monticello Permeable Reactive Barrier...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    City, Colorado, Uranium Mill Performance Assessment and Recommendations for Rejuvenation of a Permeable Reactive Barrier: Cotter Corporation's Caon City, Colorado, Uranium Mill

  7. Double Shock Experiments and Reactive Flow Modeling of High Pressure...

    Office of Scientific and Technical Information (OSTI)

    Double Shock Experiments and Reactive Flow Modeling of High Pressure LX-17 Detonation Reaction Product States Citation Details In-Document Search Title: Double Shock Experiments ...

  8. Chemical Imaging and Dynamical Studies of Reactivity and Emergent...

    Office of Scientific and Technical Information (OSTI)

    Chemical Imaging and Dynamical Studies of Reactivity and Emergent Behavior in Complex ... Citation Details In-Document Search Title: Chemical Imaging and Dynamical Studies of ...

  9. Light-Duty Reactivity Controlled Compression Ignition Drive Cycle...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Ignition Drive Cycle Fuel Economy and Emissions Estimates Light-Duty Reactivity Controlled Compression Ignition Drive Cycle Fuel Economy and Emissions Estimates Vehicle ...

  10. New NIR Calibration Models Speed Biomass Composition and Reactivity...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    these valuable characteristics by using multivariate statistics to correlate laboratory data on biomass composition and reactivity to NIR spectra of a population of mixed...

  11. Advancing Reactive Tracer Methods for Measurement of Thermal...

    Office of Scientific and Technical Information (OSTI)

    in Geothermal Reservoirs: Final Report Citation Details In-Document Search Title: Advancing Reactive Tracer Methods for Measurement of Thermal Evolution in Geothermal ...

  12. Sample Memorandum to Reactivate a Directive Placed on Hold (NOTE...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Sample Memorandum to Reactivate a Directive Placed on Hold (NOTE: Per Office of Executive Secretariat procedures, please use Calibri, 12 point font for this memorandum.) (Effective...

  13. The Reactivity of Energetic Materials Under High Pressure and...

    Office of Scientific and Technical Information (OSTI)

    Title: The Reactivity of Energetic Materials Under High Pressure and ... Resource Type: Journal Article Resource Relation: Journal Name: Advances in Quantum Chemistry, vol. 69, no. ...

  14. Modeling of fault reactivation and induced seismicity during...

    Office of Scientific and Technical Information (OSTI)

    of shale-gas reservoirs Citation Details In-Document Search Title: Modeling of fault reactivation and induced seismicity during hydraulic fracturing of shale-gas reservoirs ...

  15. Modeling of fault reactivation and induced seismicity during...

    Office of Scientific and Technical Information (OSTI)

    of shale-gas reservoirs Citation Details In-Document Search Title: Modeling of fault reactivation and induced seismicity during hydraulic fracturing of shale-gas reservoirs We ...

  16. Persistence of Hydrologic Variables and Reactive Stream Solute...

    Office of Scientific and Technical Information (OSTI)

    Watershed Citation Details In-Document Search Title: Persistence of Hydrologic Variables and Reactive Stream Solute Concentrations in an East Tennessee Watershed Time and ...

  17. PFLOTRAN User Manual: A Massively Parallel Reactive Flow and...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: PFLOTRAN User Manual: A Massively Parallel Reactive Flow and Transport Model for Describing Surface and Subsurface Processes Citation Details In-Document Search...

  18. PFLOTRAN User Manual: A Massively Parallel Reactive Flow and...

    Office of Scientific and Technical Information (OSTI)

    PFLOTRAN User Manual: A Massively Parallel Reactive Flow and Transport Model for Describing Surface and Subsurface Processes Lichtner, Peter OFM Research; Karra, Satish Los...

  19. CL-20 Reactivity in the Subsurface Environment and Potential...

    Office of Scientific and Technical Information (OSTI)

    and Potential for Migration Citation Details In-Document Search Title: CL-20 Reactivity in the Subsurface Environment and Potential for Migration Hexanitrohexaazaisowurtzit...

  20. Reactive Molecular Simulations of Protonation of Water Clusters...

    Office of Scientific and Technical Information (OSTI)

    of Water Clusters and Depletion of Acidity in H-ZSM-5 Zeolite Citation Details In-Document Search Title: Reactive Molecular Simulations of Protonation of Water Clusters ...

  1. Reactive Air Brazing: Method of Joining Ceramic and Metal Parts...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Reactive Air Brazing: Method of Joining Ceramic and Metal Parts in Solid Oxide Fuel Cells Pacific Northwest National Laboratory Contact PNNL About This Technology The use of air ...

  2. Review of existing reactive transport software

    SciTech Connect (OSTI)

    Glassley, W., LLNL

    1998-02-03

    Simulations of thermal and hydrological evolution following the potential emplacement of a subterranean nuclear waste repository at Yucca Mountain, NV provide data that suggest the inevitability of dependent, simultaneous chemical evolution in this system. These chemical changes will modify significantly both the magnitude and structure of local porosity and permeability; hence, they will have a dynamic feedback effect on the evolving thermal and hydrological regime. Yet, despite this intimate interdependence of transport and chemical processes, a rigorous quantitative analysis of the post- emplacement environment that incorporates this critical feedback mechanism has not been completed to date. As an initial step in this direction, the present document outlines the fundamental chemical and transport processes that must be accounted for in such an analysis, and reviews the inventory of existing software that encodes these processed in explicitly coupled form. A companion report describes the prioritization of specific capabilities that are needed for modeling post-emplacement reactive transport at Yucca Mountain.

  3. A Uranium Bioremediation Reactive Transport Benchmark

    SciTech Connect (OSTI)

    Yabusaki, Steven B.; Sengor, Sevinc; Fang, Yilin

    2015-06-01

    A reactive transport benchmark problem set has been developed based on in situ uranium bio-immobilization experiments that have been performed at a former uranium mill tailings site in Rifle, Colorado, USA. Acetate-amended groundwater stimulates indigenous microorganisms to catalyze the reduction of U(VI) to a sparingly soluble U(IV) mineral. The interplay between the flow, acetate loading periods and rates, microbially-mediated and geochemical reactions leads to dynamic behavior in metal- and sulfate-reducing bacteria, pH, alkalinity, and reactive mineral surfaces. The benchmark is based on an 8.5 m long one-dimensional model domain with constant saturated flow and uniform porosity. The 159-day simulation introduces acetate and bromide through the upgradient boundary in 14-day and 85-day pulses separated by a 10 day interruption. Acetate loading is tripled during the second pulse, which is followed by a 50 day recovery period. Terminal electron accepting processes for goethite, phyllosilicate Fe(III), U(VI), and sulfate are modeled using Monod-type rate laws. Major ion geochemistry modeled includes mineral reactions, as well as aqueous and surface complexation reactions for UO2++, Fe++, and H+. In addition to the dynamics imparted by the transport of the acetate pulses, U(VI) behavior involves the interplay between bioreduction, which is dependent on acetate availability, and speciation-controlled surface complexation, which is dependent on pH, alkalinity and available surface complexation sites. The general difficulty of this benchmark is the large number of reactions (74), multiple rate law formulations, a multisite uranium surface complexation model, and the strong interdependency and sensitivity of the reaction processes. Results are presented for three simulators: HYDROGEOCHEM, PHT3D, and PHREEQC.

  4. Flash pyrolysis of biomass with reactive and non-reactive gases

    SciTech Connect (OSTI)

    Steinberg, M.; Fallon, P.T.

    1982-06-01

    The rapid or flash pyrolysis of wood biomass is being studied in a 1'' downflow entrained tubular reactor with a capacity of approximately 1 lb/hr of wood. The process chemistry data is being obtained with the view of building a data base and ascertaining the value of producing synthetic fuels and chemical feedstocks by the flash pyrolysis method. Data is being obtained on the effect of non-reactive pyrolyzing gases and the effect of reactive gases, hydrogen for the flash hydropyrolysis of wood and methane for flash methanolysis of wood. Preliminary process design and analysis has been made. The yield of ethylene and benzene is especially attractive for the production of chemical feedstocks from the reaction of methane and wood in a flash methanolysis process.

  5. Reactive ion etched substrates and methods of making and using

    DOE Patents [OSTI]

    Rucker, Victor C.; Shediac, Rene; Simmons, Blake A.; Havenstrite, Karen L.

    2007-08-07

    Disclosed herein are substrates comprising reactive ion etched surfaces and specific binding agents immobilized thereon. The substrates may be used in methods and devices for assaying or isolating analytes in a sample. Also disclosed are methods of making the reactive ion etched surfaces.

  6. Biodiesel Fuel Property Effects on Particulate Matter Reactivity

    SciTech Connect (OSTI)

    Williams, A.; Black, S.; McCormick, R. L.

    2010-06-01

    Controlling diesel particulate emissions to meet the 2007 U.S. standard requires the use of a diesel particulate filter (DPF). The reactivity of soot, or the carbon fraction of particulate matter, in the DPF and the kinetics of soot oxidation are important in achieving better control of aftertreatment devices. Studies showed that biodiesel in the fuel can increase soot reactivity. This study therefore investigated which biodiesel fuel properties impact reactivity. Three fuel properties of interest included fuel oxygen content and functionality, fuel aromatic content, and the presence of alkali metals. To determine fuel effects on soot reactivity, the performance of a catalyzed DPF was measured with different test fuels through engine testing and thermo-gravimetric analysis. Results showed no dependence on the aromatic content or the presence of alkali metals in the fuel. The presence and form of fuel oxygen was the dominant contributor to faster DPF regeneration times and soot reactivity.

  7. Method for generating a highly reactive plasma for exhaust gas aftertreatment and enhanced catalyst reactivity

    DOE Patents [OSTI]

    Whealton, John H.; Hanson, Gregory R.; Storey, John M.; Raridon, Richard J.; Armfield, Jeffrey S.; Bigelow, Timothy S.; Graves, Ronald L.

    2002-01-01

    A method for non-thermal plasma aftertreatment of exhaust gases the method comprising the steps of providing short risetime, high frequency, high power bursts of low-duty factor microwaves sufficient to generate a plasma discharge and passing a gas to be treated through the discharge so as to cause dissociative reduction of the exhaust gases and enhanced catalyst reactivity through application of the pulsed microwave fields directly to the catalyst material sufficient to cause a polarizability catastrophe and enhanced heating of the metal crystallite particles of the catalyst, and in the presence or absence of the plasma. The invention also includes a reactor for aftertreatment of exhaust gases.

  8. Regional respiratory tract absorption of inhaled reactive gases

    SciTech Connect (OSTI)

    Miller, F.J.; Overton, J.H.; Kimbell, J.S.; Russell, M.L.

    1992-06-29

    Highly reactive gases present unique problems due to the number of factors which must be taken into account to determine regional respiratory tract uptake. The authors reviewed some of the physical, chemical, and biological factors that affect dose and that must be understood to interpret toxicological data, to evaluate experimental dosimetry studies, and to develop dosimetry models. Selected dosimetry experiments involving laboratory animals and humans were discussed, showing the variability and uptake according to animal species and respiratory tract region for various reactive gases. New experimental dosimetry approaches, such as those involving isotope ratio mass spectroscopy and cyclotron generation reactive gases, were discussed that offer great promise for improving the ability to study regional respiratory tract absorption of reactive gases. Various dosimetry modeling applications were discussed which demonstrate: the importance of airflow patterns for site-specific dosimetry in the upper respiratory tract, the influence of the anatomical model used to make inter- and intraspecies dosimetric comparisons, the influence of tracheobronchial path length on predicted dose curves, and the implications of ventilatory unit structure and volume on dosimetry and response. Collectively, these examples illustrate important aspects of regional respiratory tract absorption of inhaled reactive gases. Given the complex nature of extent and pattern of injury in the respiratory tract from exposure to reactive gases, understanding interspecies differences in the absorption of reactive gases will continue to be an important area for study.

  9. Feasibility of gate-turnoff thyristors in a high-voltage direct-current transmission system: Final report

    SciTech Connect (OSTI)

    McMurray, W.

    1987-08-01

    This study to identify potentially attractive applications for gate-turnoff thyristor (GTO) converters in utility systems includes both high-voltage direct-current (HVDC) valves and static volt-ampere reactive (VAR) controllers. The work includes a broad review of basic principles and the power circuit arrangements that are judged to be most attractive. The major differences between ordinary thyristors and GTO converters are discussed, including alternative HVDC transmission systems and static VAR controllers that are possible with GTOs. Whereas a current-source type of converter is the obvious choice with ordinary thyristors, the use of GTOs allows either current-source or voltage-source converters to be considered. A computer-aided analysis of the basic 6-pulse GTO current-source converter system is presented, including general equations for steady-state operation and plotting calculated waveforms. An analysis of a GTO voltage-source converter is given in less detail. Due to incomplete performance data, unresolved critical problems such as protection, and the disadvantages of higher cost, complexity and losses, it is difficult to recommend a specific GTO converter system at this time. The major advantage that GTO converters can offer is rapid and smoothly continuous control of reactive power. Further development of GTO converters should be aimed towards an application where reactive power control is very important and not readily achievable by conventional methods. 12 refs., 47 figs.

  10. Age-related degradation of Westinghouse 480-volt circuit breakers

    SciTech Connect (OSTI)

    Subudhi, M.; Shier, W.; MacDougall, E. )

    1990-07-01

    An aging assessment of Westinghouse DS-series low-voltage air circuit breakers was performed as part of the Nuclear Plant Aging Research (NPAR) program. The objectives of this study are to characterize age-related degradation within the breaker assembly and to identify maintenance practices to mitigate their effect. Since this study has been promulgated by the failures of the reactor trip breakers at the McGuire Nuclear Station in July 1987, results relating to the welds in the breaker pole lever welds are also discussed. The design and operation of DS-206 and DS-416 breakers were reviewed. Failure data from various national data bases were analyzed to identify the predominant failure modes, causes, and mechanisms. Additional operating experiences from one nuclear station and two industrial breaker-service companies were obtained to develop aging trends of various subcomponents. The responses of the utilities to the NRC Bulletin 88-01, which discusses the center pole lever welds, were analyzed to assess the final resolution of failures of welds in the reactor trips. Maintenance recommendations, made by the manufacturer to mitigate age-related degradation were reviewed, and recommendations for improving the monitoring of age-related degradation are discussed. As described in Volume 2 of this NUREG, the results from a test program to assess degradation in breaker parts through mechanical cycling are also included. The testing has characterized the cracking of center-pole lever welds, identified monitoring techniques to determine aging in breakers, and provided information to augment existing maintenance programs. Recommendations to improve breaker reliability using effective maintenance, testing, and inspection programs are suggested. 13 refs., 21 figs., 8 tabs.

  11. Sandia Energy - HelioVolt Modules Installed at RTC Sites

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Colorado, and Florida and is providing the modules, racks (shown in the photo), and inverters. The RTCs are providing the electrical infrastructure, monitoring equipment, and...

  12. CyVolt Energy Systems | Open Energy Information

    Open Energy Info (EERE)

    Seattle, Washington Zip: 98104 Product: Seattle-based developer fuel cell-powered battery systems for portable, hand-held consumer electronics Coordinates: 47.60356,...

  13. AVTA: 2012 Chevrolet Volt PHEV Downloadable Dynamometer Database Reports

    Broader source: Energy.gov [DOE]

    The Vehicle Technologies Office's Advanced Vehicle Testing Activity carries out testing on a wide range of advanced vehicles and technologies on dynamometers, closed test tracks, and on-the-road. ...

  14. High-rate reactive sputter deposition of zirconium dioxide (Journal

    Office of Scientific and Technical Information (OSTI)

    Article) | SciTech Connect Journal Article: High-rate reactive sputter deposition of zirconium dioxide Citation Details In-Document Search Title: High-rate reactive sputter deposition of zirconium dioxide Using an improved reactive sputter deposition technique, zirconium dioxide is deposited on cooled and uncooled substrates at low, medium, and high rates of 51.7, 95.4, and 152.4 nm/min, respectively. The films are deposited by sputtering a Zr target in an oxygen--argon plasma. The Zr target

  15. Experimental Observation of Quantum Oscillation of Surface Chemical Reactivities

    SciTech Connect (OSTI)

    Ma, X.; Jiang, P.; Qi, Y.; Jia, J.; Yang, Y.; Duan, W.; Li, W. X.; Bao, X.; Zhang, S. B.

    2007-05-29

    Here we present direct observation of a quantum reactivity with respect to the amounts of O2 adsorbed and the rates of surface oxidation as a function of film thickness on ultrathin (2-6 nm) Pb mesas by scanning tunneling microscopy. Simultaneous spectroscopic measurements on the electronic structures reveal a quantum oscillation that originates from quantum well states of the mesas, as a generalization of the Fabry-P{acute e}rot modes of confined electron waves. We expect the quantum reactivity to be a general phenomenon for most ultrathin metal films with broad implications, such as nanostructure tuning of surface reactivities and rational design of heterogeneous catalysts.

  16. Method for preparing hydride configurations and reactive metal surfaces

    DOE Patents [OSTI]

    Silver, G.L.

    1984-05-18

    A method for preparing reactive metal surfaces, particularly uranium surfaces is disclosed, whereby the metal is immediately reactive to hydrogen gas at room temperature and low pressure. The metal surfaces are first pretreated by exposure to an acid which forms an adherent hydride-bearing composition on the metal surface. Subsequent heating of the pretreated metal at a temperature sufficient to decompose the hydride coating in vacuum or inert gas renders the metal surface instantaneously reactive to hydrogen gas at room temperature and low pressure.

  17. Characterization of Dual-Fuel Reactivity Controlled Compression Ignition

    Broader source: Energy.gov (indexed) [DOE]

    (RCCI) Using Hydrated Ethanol and Diesel Fuel | Department of Energy This study uses numerical simulations to explore the use of wet ethanol as the low-reactivity fuel and diesel as the high-reactivity fuel for RCCI operation in a heavy-duty diesel engine. PDF icon p-04_dempsey.pdf More Documents & Publications Addressing the Challenges of RCCI Operation on a Light-Duty Multi-Cylinder Engine Comparison of Conventional Diesel and Reactivity Controlled Compression Ignition (RCCI)

  18. Flash pyrolysis of biomass with reactive and non-reactive gases

    SciTech Connect (OSTI)

    Steinberg, M.; Fallon, P.T.; Sundaram, M.S.

    1984-03-01

    The process chemistry of the flash pyrolysis of biomass (wood) with the reactive gases, H/sub 2/ and CH/sub 4/ and with the non-reactive gases He and N/sub 2/ is being determined in an 1'' downflow tubular reactor at pressures from 20 to 1000 psi and temperatures from 600 to 1000/sup 0/C. With hydrogen, flash hydropyrolysis leads to high yields of ethylene, benzene and CO which can be used for the production of valuable chemical feedstocks and methanol transportation fuel. At reactor conditions of 50 psi and 1000/sup 0/C and approximately 1 sec residence time, the ethylene yield based on pine wood carbon conversion is 27%, for benzene it is 25% and for CO the yield is 39%, indicating that over 90% of the carbon in pine is converted to valuable products. Pine wood produces higher yields of hydrocarbon products than Douglas fir wood. The yield of ethylene is 2.3 times higher with methane than with helium or nitrogen, thus indicating a free radical reaction between CH/sub 4/ and the pyrolyzed wood. There appears to be no net production or consumption of methane. A preliminary process design and analysis indicate an economically competitive system for the production of ethylene, benzene and methanol based on the methanolysis of wood. 7 references, 13 figures, 1 table.

  19. Analytical methods for determining the reactivity of pyrochemical salts

    SciTech Connect (OSTI)

    Phillips, A.G.; Stakebake, J.L.

    1994-05-01

    Pyrochemical processes used for the purification of plutonium have generated quantities of residue that contain varying amounts of reactive metals such as potassium, sodium, calcium, and magnesium. These residues are currently considered hazardous and are being managed under RCRA because of the reactivity characteristic. This designation is based solely on process knowledge. Currently there is no approved procedure for determining the reactivity of a solid with water. A method is being developed to rapidly evaluate the reactivity of pyrochemical salts with water by measuring the rate of hydrogen generation. The method was initially tested with a magnesium containing pyrochemical salt. A detection limit of approximately 0.004 g of magnesium was established. A surrogate molten salt extraction residue was also tested. Extrapolation of test data resulted in a hydrogen generation rate of 4.4 mg/(g min).

  20. Reactivity of Chromium(III) Nutritional Supplements in Biological...

    Office of Scientific and Technical Information (OSTI)

    Reactivities of Cr(III) complexes used in nutritional formulations, including Cr3O(OCOEt)6(OH2)3+ (A), Cr(pic)3 (pic) 2-pyridinecarboxylato(-) (B), and trans-CrCl2(OH2)4+ ...

  1. Pre-plated reactive diffusion-bonded battery electrode plaques

    DOE Patents [OSTI]

    Maskalick, Nicholas J.

    1984-01-01

    A high strength, metallic fiber battery plaque is made using reactive diffusion bonding techniques, where a substantial amount of the fibers are bonded together by an iron-nickel alloy.

  2. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent

    SciTech Connect (OSTI)

    Jha, M.C.; Berggren, M.H.

    1987-10-27

    AMAX Research Development Center (AMAX R D) has been investigating methods for improving the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hog coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. The reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point in a bench-scale fixed-bed reactor. The durability may be defined as the ability of the sorbent to maintain its reactivity and other important physical characteristics such as size, strength, and specific surface area during 10 cycles of sulfidation and regeneration. Two base case sorbents, spherical pellets and cylindrical extrudes used in related METC sponsored projects, are being used to provide a basis for the comparison of physical characteristics and chemical reactivity.

  3. Highly reactive light-dependent monoterpenes in the Amazon

    SciTech Connect (OSTI)

    Jardine, A. B.; Jardine, K. J.; Fuentes, J. D.; Martin, S. T.; Martins, G.; Durgante, F.; Carneiro, V.; Higuchi, N.; Manzi, A. O.; Chambers, J. Q.

    2015-03-06

    Despite orders of magnitude difference in atmospheric reactivity and great diversity in biological functioning, little is known about monoterpene speciation in tropical forests. Here we report vertically resolved ambient air mixing ratios for 12 monoterpenes in a central Amazon rainforest including observations of the highly reactive cis-β-ocimene (160 ppt), trans-β-ocimene (79 ppt), and terpinolene (32 ppt) which accounted for an estimated 21% of total monoterpene composition yet 55% of the upper canopy monoterpene ozonolysis rate. All 12 monoterpenes showed a mixing ratio peak in the upper canopy, with three demonstrating subcanopy peaks in 7 of 11 profiles. Leaf level emissions of highly reactive monoterpenes accounted for up to 1.9% of photosynthesis confirming light-dependent emissions across several Amazon tree genera. These results suggest that highly reactive monoterpenes play important antioxidant roles during photosynthesis in plants and serve as near-canopy sources of secondary organic aerosol precursors through atmospheric photooxidation via ozonolysis.

  4. Coupled hydro-mechanical processes and fault reactivation induced...

    Office of Scientific and Technical Information (OSTI)

    Coupled hydro-mechanical processes and fault reactivation induced by Co2 Injection in a three-layer storage formation Citation Details In-Document Search This content will become ...

  5. Pebble Fuel Handling and Reactivity Control for Salt-Cooled High...

    Office of Scientific and Technical Information (OSTI)

    Pebble Fuel Handling and Reactivity Control for Salt-Cooled High Temperature Reactors Citation Details In-Document Search Title: Pebble Fuel Handling and Reactivity Control for ...

  6. Inducing and Quantifying Forbidden Reactivity with Single Molecule Polymer

    Office of Scientific and Technical Information (OSTI)

    Mechanochemistry (Journal Article) | SciTech Connect Inducing and Quantifying Forbidden Reactivity with Single Molecule Polymer Mechanochemistry Citation Details In-Document Search Title: Inducing and Quantifying Forbidden Reactivity with Single Molecule Polymer Mechanochemistry Authors: Wang, J ; Kouznetsova, T B ; Niu, Z ; Ong, M T ; Klukovich, H M ; Rheingold, A L ; Martinez, T J ; Craig, S L Publication Date: 2014-11-05 OSTI Identifier: 1184168 Report Number(s): LLNL-JRNL-663754 DOE

  7. Inducing and Quantifying Forbidden Reactivity with Single Molecule Polymer

    Office of Scientific and Technical Information (OSTI)

    Mechanochemistry (Journal Article) | SciTech Connect Inducing and Quantifying Forbidden Reactivity with Single Molecule Polymer Mechanochemistry Citation Details In-Document Search Title: Inducing and Quantifying Forbidden Reactivity with Single Molecule Polymer Mechanochemistry × You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit

  8. Shock Desensitization Experiments and Reactive Flow Modeling on

    Office of Scientific and Technical Information (OSTI)

    Self-Sustaining LX-17 Detonation Waves (Conference) | SciTech Connect Shock Desensitization Experiments and Reactive Flow Modeling on Self-Sustaining LX-17 Detonation Waves Citation Details In-Document Search Title: Shock Desensitization Experiments and Reactive Flow Modeling on Self-Sustaining LX-17 Detonation Waves Authors: Vandersall, K S ; Garcia, F ; Tarver, C M ; Fried, L E Publication Date: 2014-06-24 OSTI Identifier: 1169869 Report Number(s): LLNL-CONF-656218

  9. Advancing Reactive Tracer Methods for Measurement of Thermal Evolution in

    Office of Scientific and Technical Information (OSTI)

    Geothermal Reservoirs: Final Report (Technical Report) | SciTech Connect Technical Report: Advancing Reactive Tracer Methods for Measurement of Thermal Evolution in Geothermal Reservoirs: Final Report Citation Details In-Document Search Title: Advancing Reactive Tracer Methods for Measurement of Thermal Evolution in Geothermal Reservoirs: Final Report The injection of cold fluids into engineered geothermal system (EGS) and conventional geothermal reservoirs may be done to help extract heat

  10. Chemical Imaging and Dynamical Studies of Reactivity and Emergent Behavior

    Office of Scientific and Technical Information (OSTI)

    in Complex Interfacial Systems. Final Technical Report (Technical Report) | SciTech Connect Chemical Imaging and Dynamical Studies of Reactivity and Emergent Behavior in Complex Interfacial Systems. Final Technical Report Citation Details In-Document Search Title: Chemical Imaging and Dynamical Studies of Reactivity and Emergent Behavior in Complex Interfacial Systems. Final Technical Report This research program explored the efficacy of using molecular-level manipulation, imaging and

  11. Developing a robust geochemical and reactive transport model to evaluate

    Office of Scientific and Technical Information (OSTI)

    possible sources of arsenic at the CO[subscript 2] sequestration natural analog site in Chimayo, New Mexico (Journal Article) | SciTech Connect Journal Article: Developing a robust geochemical and reactive transport model to evaluate possible sources of arsenic at the CO[subscript 2] sequestration natural analog site in Chimayo, New Mexico Citation Details In-Document Search Title: Developing a robust geochemical and reactive transport model to evaluate possible sources of arsenic at the

  12. Reactive and Catalytic Air Purification Materials - Energy Innovation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Portal Building Energy Efficiency Building Energy Efficiency Advanced Materials Advanced Materials Find More Like This Return to Search Reactive and Catalytic Air Purification Materials Naval Research Laboratory Contact NRL About This Technology Publications: PDF Document Publication AirPurification (546 KB) Technology Marketing SummarySorbents for the removal of toxic in-dustrial gases such as ammonia and phosgene. The materials offer reactive and/or catalytic sites within a high surface

  13. (Electronic structure and reactivities of transition metal clusters)

    SciTech Connect (OSTI)

    Not Available

    1992-01-01

    The following are reported: theoretical calculations (configuration interaction, relativistic effective core potentials, polyatomics, CASSCF); proposed theoretical studies (clusters of Cu, Ag, Au, Ni, Pt, Pd, Rh, Ir, Os, Ru; transition metal cluster ions; transition metal carbide clusters; bimetallic mixed transition metal clusters); reactivity studies on transition metal clusters (reactivity with H{sub 2}, C{sub 2}H{sub 4}, hydrocarbons; NO and CO chemisorption on surfaces). Computer facilities and codes to be used, are described. 192 refs, 13 figs.

  14. Comparison of Conventional Diesel and Reactivity Controlled Compression

    Broader source: Energy.gov (indexed) [DOE]

    Ignition (RCCI) Combustion in a Light-Duty Engine | Department of Energy CFD modeling was used to compare conventional diesel and dual-fuel Reactivity Controlled Compression Ignition combustion at US Tier 2 Bin 5 NOx levels, while accounting for Diesel Exhaust Fluid needed to meet NOx constraints with aftertreatment. PDF icon deer12_reitz.pdf More Documents & Publications Optimization of Advanced Diesel Engine Combustion Strategies High Efficiency Fuel Reactivity Controlled Compression

  15. Flash pyrolysis of biomass with reactive and non-reactive gases

    SciTech Connect (OSTI)

    Steinberg, M.; Fallon, P.T.; Sundaram, M.S.

    1985-03-01

    The process chemistry of the flash pyrolysis of biomass (wood) with the reactive gases, H/sub 2/ and CH/sub 4/ and with the non-reactive gases He and N/sub 2/ is being determined in a 1'' downflow tubular reactor at pressures from 20 to 1000 psi and temperatures from 600 to 1000/sup 0/C. With hydrogen, flash hydropyrolysis leads to high yields of methane and CO which can be used for SNG and methanol fuel production. With methane, flash methanolysis leads to high yields of ethylene, benzene and CO which can be used for the production of valuable chemical feedstocks and methanol transportation fuel. At reactor conditions of 50 psi and 1000/sup 0/C and approximately 1 sec residence time, the yields based on pine wood carbon conversion are up to 30% for ethylene, 25% for benzene, and 45% for CO, indicating that over 90% of the carbon in pine is converted to valuable products. Pine wood produces higher yields of hydrocarbon products than Douglas fir wood; the yield of ethylene is 2.3 times higher with methane than with helium or nitrogen, and for pine, the ratio is 7.5 times higher. The mechanism appears to be a free radical reaction between CH/sub 4/ and the pyrolyzed wood. There appears to be no net production or consumption of methane. A preliminary process design and analysis indicates an economically competitive system for the production of ethylene, benzene and methanol based on the methanolysis of wood. 8 refs., 18 figs., 1 tab.

  16. Measuring and monitoring KIPT Neutron Source Facility Reactivity

    SciTech Connect (OSTI)

    Cao, Yan; Gohar, Yousry; Zhong, Zhaopeng

    2015-08-01

    Argonne National Laboratory (ANL) of USA and Kharkov Institute of Physics and Technology (KIPT) of Ukraine have been collaborating on developing and constructing a neutron source facility at Kharkov, Ukraine. The facility consists of an accelerator-driven subcritical system. The accelerator has a 100 kW electron beam using 100 MeV electrons. The subcritical assembly has keff less than 0.98. To ensure the safe operation of this neutron source facility, the reactivity of the subcritical core has to be accurately determined and continuously monitored. A technique which combines the area-ratio method and the flux-to-current ratio method is purposed to determine the reactivity of the KIPT subcritical assembly at various conditions. In particular, the area-ratio method can determine the absolute reactivity of the subcritical assembly in units of dollars by performing pulsed-neutron experiments. It provides reference reactivities for the flux-to-current ratio method to track and monitor the reactivity deviations from the reference state while the facility is at other operation modes. Monte Carlo simulations are performed to simulate both methods using the numerical model of the KIPT subcritical assembly. It is found that the reactivities obtained from both the area-ratio method and the flux-to-current ratio method are spatially dependent on the neutron detector locations and types. Numerical simulations also suggest optimal neutron detector locations to minimize the spatial effects in the flux-to-current ratio method. The spatial correction factors are calculated using Monte Carlo methods for both measuring methods at the selected neutron detector locations. Monte Carlo simulations are also performed to verify the accuracy of the flux-to-current ratio method in monitoring the reactivity swing during a fuel burnup cycle.

  17. Fuel reactivity effects on the efficiency and operational window of dual-fuel compression ignition engines

    SciTech Connect (OSTI)

    Splitter, Derek A; Reitz, Rolf

    2014-01-01

    Fuel reactivity effects on the efficiency and operational window of dual-fuel compression ignition engines

  18. Method and apparatus for measuring reactivity of fissile material

    DOE Patents [OSTI]

    Lee, D.M.; Lindquist, L.O.

    1982-09-07

    Given are a method and apparatus for measuring nondestructively and noninvasively (i.e., using no internal probing) the burnup, reactivity, or fissile content of any material which emits neutrons and which has fissionable components. The assay is accomplished by altering the return flux of neutrons into the fuel assembly by means of changing the reflecting material. The existing passive neutron emissions in the material being assayed are used as the source of interrogating neutrons. Two measurements of either emitted neutron or emitted gamma-ray count rates are made and are then correlated to either reactivity, burnup, or fissionable content of the material being assayed, thus providing a measurement of either reactivity, burnup, or fissionable content of the material being assayed. Spent fuel which has been freshly discharged from a reactor can be assayed using this method and apparatus. Precisions of 1000 MWd/tU appear to be feasible.

  19. Apparatus for making environmentally stable reactive alloy powders

    DOE Patents [OSTI]

    Anderson, Iver E.; Lograsso, Barbara K.; Terpstra, Robert L.

    1996-12-31

    Apparatus and method for making powder from a metallic melt by atomizing the melt to form droplets and reacting the droplets downstream of the atomizing location with a reactive gas. The droplets are reacted with the gas at a temperature where a solidified exterior surface is formed thereon and where a protective refractory barrier layer (reaction layer) is formed whose penetration into the droplets is limited by the presence of the solidified surface so as to avoid selective reduction of key reactive alloyants needed to achieve desired powder end use properties. The barrier layer protects the reactive powder particles from environmental constituents such as air and water in the liquid or vapor form during subsequent fabrication of the powder to end-use shapes and during use in the intended service environment.

  20. Environmentally stable reactive alloy powders and method of making same

    DOE Patents [OSTI]

    Anderson, Iver E.; Lograsso, Barbara K.; Terpstra, Robert L.

    1998-09-22

    Apparatus and method for making powder from a metallic melt by atomizing the melt to form droplets and reacting the droplets downstream of the atomizing location with a reactive gas. The droplets are reacted with the gas at a temperature where a solidified exterior surface is formed thereon and where a protective refractory barrier layer (reaction layer) is formed whose penetration into the droplets is limited by the presence of the solidified surface so as to avoid selective reduction of key reactive alloyants needed to achieve desired powder end use properties. The barrier layer protects the reactive powder particles from environmental constituents such as air and water in the liquid or vapor form during subsequent fabrication of the powder to end-use shapes and during use in the intended service environment.

  1. Apparatus for making environmentally stable reactive alloy powders

    DOE Patents [OSTI]

    Anderson, I.E.; Lograsso, B.K.; Terpstra, R.L.

    1996-12-31

    Apparatus and method are disclosed for making powder from a metallic melt by atomizing the melt to form droplets and reacting the droplets downstream of the atomizing location with a reactive gas. The droplets are reacted with the gas at a temperature where a solidified exterior surface is formed thereon and where a protective refractory barrier layer (reaction layer) is formed whose penetration into the droplets is limited by the presence of the solidified surface so as to avoid selective reduction of key reactive alloyants needed to achieve desired powder end use properties. The barrier layer protects the reactive powder particles from environmental constituents such as air and water in the liquid or vapor form during subsequent fabrication of the powder to end-use shapes and during use in the intended service environment. 7 figs.

  2. Environmentally stable reactive alloy powders and method of making same

    DOE Patents [OSTI]

    Anderson, I.E.; Lograsso, B.K.; Terpstra, R.L.

    1998-09-22

    Apparatus and method are disclosed for making powder from a metallic melt by atomizing the melt to form droplets and reacting the droplets downstream of the atomizing location with a reactive gas. The droplets are reacted with the gas at a temperature where a solidified exterior surface is formed thereon and where a protective refractory barrier layer (reaction layer) is formed whose penetration into the droplets is limited by the presence of the solidified surface so as to avoid selective reduction of key reactive alloys needed to achieve desired powder end use properties. The barrier layer protects the reactive powder particles from environmental constituents such as air and water in the liquid or vapor form during subsequent fabrication of the powder to end-use shapes and during use in the intended service environment. 7 figs.

  3. Picture of the Week: Making the (reactive) case for explosives science

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    28 Making the (reactive) case for explosives science A "reactive case" is a new concept in explosives science currently being tested at Los Alamos National Laboratory. A reactive case would do more than just contain an explosive, but rather become part of the explosive event itself, actually enhancing or boosting the explosion while decreasing far-field fragmentation damage. October 16, 2015 explosion Making the (reactive) case for explosives science Making the (reactive) case for

  4. Plasma & reactive ion etching to prepare ohmic contacts

    DOE Patents [OSTI]

    Gessert, Timothy A.

    2002-01-01

    A method of making a low-resistance electrical contact between a metal and a layer of p-type CdTe surface by plasma etching and reactive ion etching comprising: a) placing a CdS/CdTe layer into a chamber and evacuating said chamber; b) backfilling the chamber with Argon or a reactive gas to a pressure sufficient for plasma ignition; and c) generating plasma ignition by energizing a cathode which is connected to a power supply to enable the plasma to interact argon ions alone or in the presence of a radio-frequency DC self-bias voltage with the p-CdTe surface.

  5. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent

    SciTech Connect (OSTI)

    Jha, M.C.; Berggren, M.H.

    1989-05-02

    AMAX Research Development Center (AMAX R D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  6. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent

    SciTech Connect (OSTI)

    Jha, M.C.; Berggren, M.H.

    1988-11-14

    AMAX Research Development Center (AMAX R D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  7. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent

    SciTech Connect (OSTI)

    Jha, M.C.; Berggren, M.H.

    1989-03-06

    AMAX Research Development Center (AMAX R D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  8. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent

    SciTech Connect (OSTI)

    Jha, M.C.; Berggren, M.H.

    1988-08-19

    AMAX Research Development Center (AMAX R D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  9. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent

    SciTech Connect (OSTI)

    Jha, M.C.; Baltich, L.K.; Berggren, M.H.

    1987-05-18

    AMAX Research Development Center (AMAX R D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  10. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent

    SciTech Connect (OSTI)

    Jha, M.C.; Baltich, L.K.; Berggren, M.H.

    1987-08-28

    AMAX Research Development Center (AMAX R D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  11. Increasing Class C fly ash reduces alkali silica reactivity

    SciTech Connect (OSTI)

    Hicks, J.K.

    2007-07-01

    Contrary to earlier studies, it has been found that incremental additions of Class C fly ash do reduce alkali silica reactivity (ASR), in highly reactive, high alkali concrete mixes. AST can be further reduced by substituting 5% metakaolin or silica fume for the aggregate in concrete mixes with high (more than 30%) Class C fly ash substitution. The paper reports results of studies using Class C fly ash from the Labadie Station plant in Missouri which typically has between 1.3 and 1.45% available alkalis by ASTM C311. 7 figs.

  12. Approximate photochemical dynamics of azobenzene with reactive force fields

    SciTech Connect (OSTI)

    Li, Yan; Hartke, Bernd

    2013-12-14

    We have fitted reactive force fields of the ReaxFF type to the ground and first excited electronic states of azobenzene, using global parameter optimization by genetic algorithms. Upon coupling with a simple energy-gap transition probability model, this setup allows for completely force-field-based simulations of photochemical cis?trans- and trans?cis-isomerizations of azobenzene, with qualitatively acceptable quantum yields. This paves the way towards large-scale dynamics simulations of molecular machines, including bond breaking and formation (via the reactive force field) as well as photochemical engines (presented in this work)

  13. The Reactivity of Energetic Materials Under High Pressure and Temperature

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect The Reactivity of Energetic Materials Under High Pressure and Temperature Citation Details In-Document Search Title: The Reactivity of Energetic Materials Under High Pressure and Temperature Authors: Manaa, M R ; Fried, L E Publication Date: 2013-09-17 OSTI Identifier: 1209648 Report Number(s): LLNL-JRNL-643808 DOE Contract Number: DE-AC52-07NA27344 Resource Type: Journal Article Resource Relation: Journal Name: Advances in Quantum Chemistry, vol. 69, no.

  14. Local control of reactive power by distributed photovoltaic generators

    SciTech Connect (OSTI)

    Chertkov, Michael; Turitsyn, Konstantin; Sulc, Petr; Backhaus, Scott

    2010-01-01

    High penetration levels of distributed photovoltaic (PV) generation on an electrical distribution circuit may severely degrade power quality due to voltage sags and swells caused by rapidly varying PV generation during cloud transients coupled with the slow response of existing utility compensation and regulation equipment. Although not permitted under current standards for interconnection of distributed generation, fast-reacting, VAR-capable PV inverters may provide the necessary reactive power injection or consumption to maintain voltage regulation under difficult transient conditions. As side benefit, the control of reactive power injection at each PV inverter provides an opportunity and a new tool for distribution utilities to optimize the performance of distribution circuits, e.g. by minimizing thermal losses. We suggest a local control scheme that dispatches reactive power from each PV inverter based on local instantaneous measurements of the real and reactive components of the consumed power and the real power generated by the PVs. Using one adjustable parameter per circuit, we balance the requirements on power quality and desire to minimize thermal losses. Numerical analysis of two exemplary systems, with comparable total PV generation albeit a different spatial distribution, show how to adjust the optimization parameter depending on the goal. Overall, this local scheme shows excellent performance; it's capable of guaranteeing acceptable power quality and achieving significant saving in thermal losses in various situations even when the renewable generation in excess of the circuit own load, i.e. feeding power back to the higher-level system.

  15. Method and apparatus for measuring reactivity of fissile material

    DOE Patents [OSTI]

    Lee, David M. (Los Alamos, NM); Lindquist, Lloyd O. (Santa Fe, NM)

    1985-01-01

    Given are a method and apparatus for measuring nondestructively and non-invasively (i.e., using no internal probing) the burnup, reactivity, or fissile content of any material which emits neutrons and which has fissionable components. No external neutron-emitting interrogation source or fissile material is used and no scanning is required, although if a profile is desired scanning can be used. As in active assays, here both reactivity and content of fissionable material can be measured. The assay is accomplished by altering the return flux of neutrons into the fuel assembly. The return flux is altered by changing the reflecting material. The existing passive neutron emissions in the material being assayed are used as the source of interrogating neutrons. Two measurements of either emitted neutron or emitted gamma-ray count rates are made and are then correlated to either reactivity, burnup, or fissionable content of the material being assayed, thus providing a measurement of either reactivity, burnup, or fissionable content of the material being assayed. Spent fuel which has been freshly discharged from a reactor can be assayed using this method and apparatus. Precisions of 1000 MWd/tU appear to be feasible.

  16. Neutron economic reactivity control system for light water reactors

    DOE Patents [OSTI]

    Luce, Robert G.; McCoy, Daniel F.; Merriman, Floyd C.; Gregurech, Steve

    1989-01-01

    A neutron reactivity control system for a LWBR incorporating a stationary seed-blanket core arrangement. The core arrangement includes a plurality of contiguous hexagonal shaped regions. Each region has a central and a peripheral blanket area juxapositioned an annular seed area. The blanket areas contain thoria fuel rods while the annular seed area includes seed fuel rods and movable thoria shim control rods.

  17. Highly reactive light-dependent monoterpenes in the Amazon

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Jardine, A. B.; Jardine, K. J.; Fuentes, J. D.; Martin, S. T.; Martins, G.; Durgante, F.; Carneiro, V.; Higuchi, N.; Manzi, A. O.; Chambers, J. Q.

    2015-03-06

    Despite orders of magnitude difference in atmospheric reactivity and great diversity in biological functioning, little is known about monoterpene speciation in tropical forests. Here we report vertically resolved ambient air mixing ratios for 12 monoterpenes in a central Amazon rainforest including observations of the highly reactive cis-β-ocimene (160 ppt), trans-β-ocimene (79 ppt), and terpinolene (32 ppt) which accounted for an estimated 21% of total monoterpene composition yet 55% of the upper canopy monoterpene ozonolysis rate. All 12 monoterpenes showed a mixing ratio peak in the upper canopy, with three demonstrating subcanopy peaks in 7 of 11 profiles. Leaf level emissionsmore » of highly reactive monoterpenes accounted for up to 1.9% of photosynthesis confirming light-dependent emissions across several Amazon tree genera. These results suggest that highly reactive monoterpenes play important antioxidant roles during photosynthesis in plants and serve as near-canopy sources of secondary organic aerosol precursors through atmospheric photooxidation via ozonolysis.« less

  18. Fuel Impacts on Soot Nanostructure and Reactivity | Department of Energy

    Broader source: Energy.gov (indexed) [DOE]

    4 Diesel Engine Emissions Reduction (DEER) Conference Presentation: The Pennsylvania State University PDF icon 2004_deer_song.pdf More Documents & Publications Fuel Formulation Effects on Diesel Fuel Injection, Combustion, Emissions and Emission Control Effect of Alternative Fuels on Soot Properties and Regeneration of Diesel Particulate Filters Impact of EGR on Soot Nanostructure and Reactivity

  19. Reactive multilayers fabricated by vapor deposition. A critical review

    SciTech Connect (OSTI)

    Adams, D. P.

    2014-10-02

    The reactive multilayer thin films are a class of energetic materials that continue to attract attention for use in joining applications and as igniters. Generally composed of two reactants, these heterogeneous solids can be stimulated by an external source to promptly release stored chemical energy in a sudden emission of light and heat. In our critical review article, results from recent investigations of these materials are discussed. Discussion begins with a brief description of the vapor deposition techniques that provide accurate control of layer thickness and film composition. More than 50 reactive film compositions have been reported to date, with most multilayers fabricated by magnetron sputter deposition or electron-beam evaporation. In later sections, we review how multilayer ignition threshold, reaction rate, and total heat are tailored via thin film design. For example, planar multilayers with nanometer-scale periodicity exhibit rapid, self-sustained reactions with wavefront velocities up to 100 m/s. Numeric and analytical models have elucidated many of the fundamental processes that underlie propagating exothermic reactions while demonstrating how reaction rates vary with multilayer design. Recent, time-resolved diffraction and imaging studies have further revealed the phase transformations and the wavefront dynamics associated with propagating chemical reactions. Many reactive multilayers (e.g., Co/Al) form product phases that are consistent with published equilibrium phase diagrams, yet a few systems, such as Pt/Al, develop metastable products. The final section highlights current and emerging applications of reactive multilayers. Examples include reactive Ni(V)/Al and Pd/Al multilayers which have been developed for localized soldering of heat-sensitive components.

  20. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent

    SciTech Connect (OSTI)

    Berggren, M.H.; Jha, M.C.

    1989-10-01

    AMAX Research Development Center (AMAX R D) investigated methods for enhancing the reactivity and durability of zinc ferrite desulfurization sorbents. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For this program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such as size, strength, and specific surface area during 10 cycles of sulfidation and oxidation. Two base case sorbents, a spherical pellet and a cylindrical extrude used in related METC-sponsored projects, were used to provide a basis for the aimed enhancement in durability and reactivity. Sorbent performance was judged on the basis of physical properties, single particle kinetic studies based on thermogravimetric (TGA) techniques, and multicycle bench-scale testing of sorbents. A sorbent grading system was utilized to quantify the characteristics of the new sorbents prepared during the program. Significant enhancements in both reactivity and durability were achieved for the spherical pellet shape over the base case formulation. Overall improvements to reactivity and durability were also made to the cylindrical extrude shape. The primary variables which were investigated during the program included iron oxide type, zinc oxide:iron oxide ratio, inorganic binder concentration, organic binder concentration, and induration conditions. The effects of some variables were small or inconclusive. Based on TGA studies and bench-scale tests, induration conditions were found to be very significant.

  1. The correlation between reactivity and ash mineralogy of coke

    SciTech Connect (OSTI)

    Kerkkonen, O.; Mattila, E.; Heiniemi, R.

    1996-12-31

    Rautaruukki is a modern integrated Finnish steel works having a production of 2.4 mil. t/year of flat products. The total fuel consumption of the two blast furnaces in 1994 was 435 kg/t HM. Coke used was 345 kg/t HM and oil injection was 90 kg/t HM. The coking plant was taken in to operation in 1987 and is the only one in Finland, which means that the coking tradition is very short. Coke production is 0.9 mil. t/year. The coking blends include 70--80% medium volatile coals having a wide range of total dilatation. From time to time disturbances in the operation of the blast furnaces have occurred in spite of the fact that the reactivity of the coke used has remained constant or even decreased. It was thought necessary to investigate the factors affecting coke reactivity, in order to better understand the results of the reactivity test. This paper deals with carbonization tests done in a 7 kg test oven using nine individual coals having volatile-matter contents of 17--36% (dry) and seven blends made from these coals. Coke reactivity with CO{sub 2} at 1100 C (CRI) and coke strength after reaction (CSR) were determined using the test developed by the Nippon Steel Corporation. The influence of coke carbon form, porosity and especially ash mineralogy on the coke reactivity were examined. The effects of some additives; petroleum coke (pet coke), the spillage material from the coke ovens and oxidized coal, on coke quality were also studied. Typical inorganic minerals found in coals were added to one of the high volatile coals, which was then coked to determine the affect of the minerals on the properties of the coke produced.

  2. Reactive multilayers fabricated by vapor deposition. A critical review

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Adams, D. P.

    2014-10-02

    The reactive multilayer thin films are a class of energetic materials that continue to attract attention for use in joining applications and as igniters. Generally composed of two reactants, these heterogeneous solids can be stimulated by an external source to promptly release stored chemical energy in a sudden emission of light and heat. In our critical review article, results from recent investigations of these materials are discussed. Discussion begins with a brief description of the vapor deposition techniques that provide accurate control of layer thickness and film composition. More than 50 reactive film compositions have been reported to date, withmore » most multilayers fabricated by magnetron sputter deposition or electron-beam evaporation. In later sections, we review how multilayer ignition threshold, reaction rate, and total heat are tailored via thin film design. For example, planar multilayers with nanometer-scale periodicity exhibit rapid, self-sustained reactions with wavefront velocities up to 100 m/s. Numeric and analytical models have elucidated many of the fundamental processes that underlie propagating exothermic reactions while demonstrating how reaction rates vary with multilayer design. Recent, time-resolved diffraction and imaging studies have further revealed the phase transformations and the wavefront dynamics associated with propagating chemical reactions. Many reactive multilayers (e.g., Co/Al) form product phases that are consistent with published equilibrium phase diagrams, yet a few systems, such as Pt/Al, develop metastable products. The final section highlights current and emerging applications of reactive multilayers. Examples include reactive Ni(V)/Al and Pd/Al multilayers which have been developed for localized soldering of heat-sensitive components.« less

  3. Catalytic and reactive polypeptides and methods for their preparation and use

    DOE Patents [OSTI]

    Schultz, Peter

    1993-01-01

    Catalytic and reactive polypeptides include a binding site specific for a reactant or reactive intermediate involved in a chemical reaction of interest. The polypeptides further include at least one active functionality proximate the bi.

  4. Reactive codoping of GaAlInP compound semiconductors (Patent...

    Office of Scientific and Technical Information (OSTI)

    Patent: Reactive codoping of GaAlInP compound semiconductors Citation Details In-Document Search Title: Reactive codoping of GaAlInP compound semiconductors A GaAlInP compound ...

  5. Three-Dimensional Modeling of the Reactive Transport of CO2 and...

    Office of Scientific and Technical Information (OSTI)

    Three-Dimensional Modeling of the Reactive Transport of CO2 and Its Impact on ... Title: Three-Dimensional Modeling of the Reactive Transport of CO2 and Its Impact on ...

  6. A Reactive Force Field study of Li/C Systems for Electrical Energy...

    Office of Scientific and Technical Information (OSTI)

    A Reactive Force Field study of LiC Systems for Electrical Energy Storage Citation Details In-Document Search Title: A Reactive Force Field study of LiC Systems for Electrical ...

  7. Solid polymer battery electrolyte and reactive metal-water battery

    DOE Patents [OSTI]

    Harrup, Mason K.; Peterson, Eric S.; Stewart, Frederick F.

    2000-01-01

    In one implementation, a reactive metal-water battery includes an anode comprising a metal in atomic or alloy form selected from the group consisting of periodic table Group 1A metals, periodic table Group 2A metals and mixtures thereof. The battery includes a cathode comprising water. Such also includes a solid polymer electrolyte comprising a polyphosphazene comprising ligands bonded with a phosphazene polymer backbone. The ligands comprise an aromatic ring containing hydrophobic portion and a metal ion carrier portion. The metal ion carrier portion is bonded at one location with the polymer backbone and at another location with the aromatic ring containing hydrophobic portion. The invention also contemplates such solid polymer electrolytes use in reactive metal/water batteries, and in any other battery.

  8. Engine combustion control at low loads via fuel reactivity stratification

    DOE Patents [OSTI]

    Reitz, Rolf Deneys; Hanson, Reed M; Splitter, Derek A; Kokjohn, Sage L

    2014-10-07

    A compression ignition (diesel) engine uses two or more fuel charges during a combustion cycle, with the fuel charges having two or more reactivities (e.g., different cetane numbers), in order to control the timing and duration of combustion. By appropriately choosing the reactivities of the charges, their relative amounts, and their timing, combustion can be tailored to achieve optimal power output (and thus fuel efficiency), at controlled temperatures (and thus controlled NOx), and with controlled equivalence ratios (and thus controlled soot). At low load and no load (idling) conditions, the aforementioned results are attained by restricting airflow to the combustion chamber during the intake stroke (as by throttling the incoming air at or prior to the combustion chamber's intake port) so that the cylinder air pressure is below ambient pressure at the start of the compression stroke.

  9. Reactivity control mechanisms for a HPLWR fuel assembly

    SciTech Connect (OSTI)

    Schlagenhaufer, Marc; Schulenberg, Thomas; Vogt, Bastian

    2007-07-01

    A parametric study of different reactivity control mechanisms has been performed for the cross section of a single fuel assembly of a High Performance Light Water Reactor using the Monte Carlo code MCNP5. The fuel temperature feedback, known as the Doppler Effect, and the coolant density feedback have been determined for fresh UO{sub 2} fuel in a large range of fuel and coolant temperatures. The local shutdown reactivity of different control rods with different absorber materials has been predicted. The neutron flux inside the control rods, the power profile in the fuel pins with and without control rods and the coolant density coefficient have been evaluated for future core optimization. Methods to improve the power profile with additional absorbers mounted outside the fuel cluster have been studied exemplarily. (authors)

  10. Physical Characterization and Steam Chemical Reactivity of Carbon Fiber Composites

    SciTech Connect (OSTI)

    Anderl, Robert Andrew; Pawelko, Robert James; Smolik, Galen Richard

    2001-05-01

    This report documents experiments and analyses that have been done at the Idaho National Engineering and Environmental Laboratory (INEEL) to measure the steam chemical reactivity of two types of carbon fiber composites, NS31 and NB31, proposed for use at the divertor strike points in an ITER-like tokamak. These materials are 3D CFCs constituted by a NOVOLTEX preform and densified by pyrocarbon infiltration and heat treatment. NS31 differs from NB31 in that the final infiltration was done with liquid silicon to reduce the porosity and enhance the thermal conductivity of the CFC. Our approach in this work was twofold: (1) physical characterization measurements of the specimens and (2) measurements of the chemical reactivity of specimens exposed to steam.

  11. Catalytic destruction of groundwater contaminants in reactive extraction wells

    DOE Patents [OSTI]

    McNab, Jr., Walt W.; Reinhard, Martin

    2002-01-01

    A system for remediating groundwater contaminated with halogenated solvents, certain metals and other inorganic species based on catalytic reduction reactions within reactive well bores. The groundwater treatment uses dissolved hydrogen as a reducing agent in the presence of a metal catalyst, such a palladium, to reduce halogenated solvents (as well as other substituted organic compounds) to harmless species (e.g., ethane or methane) and immobilize certain metals to low valence states. The reactive wells function by removing water from a contaminated water-bearing zone, treating contaminants with a well bore using catalytic reduction, and then reinjecting the treated effluent into an adjacent water-bearing zone. This system offers the advantages of a compact design with a minimal surface footprint (surface facilities) and the destruction of a broad suite of contaminants without generating secondary waste streams.

  12. Reactive Distillation for Esterification of Bio-based Organic Acids

    SciTech Connect (OSTI)

    Fields, Nathan; Miller, Dennis J.; Asthana, Navinchandra S.; Kolah, Aspi K.; Vu, Dung; Lira, Carl T.

    2008-09-23

    The following is the final report of the three year research program to convert organic acids to their ethyl esters using reactive distillation. This report details the complete technical activities of research completed at Michigan State University for the period of October 1, 2003 to September 30, 2006, covering both reactive distillation research and development and the underlying thermodynamic and kinetic data required for successful and rigorous design of reactive distillation esterification processes. Specifically, this project has led to the development of economical, technically viable processes for ethyl lactate, triethyl citrate and diethyl succinate production, and on a larger scale has added to the overall body of knowledge on applying fermentation based organic acids as platform chemicals in the emerging biorefinery. Organic acid esters constitute an attractive class of biorenewable chemicals that are made from corn or other renewable biomass carbohydrate feedstocks and replace analogous petroleum-based compounds, thus lessening U.S. dependence on foreign petroleum and enhancing overall biorefinery viability through production of value-added chemicals in parallel with biofuels production. Further, many of these ester products are candidates for fuel (particularly biodiesel) components, and thus will serve dual roles as both industrial chemicals and fuel enhancers in the emerging bioeconomy. The technical report from MSU is organized around the ethyl esters of four important biorenewables-based acids: lactic acid, citric acid, succinic acid, and propionic acid. Literature background on esterification and reactive distillation has been provided in Section One. Work on lactic acid is covered in Sections Two through Five, citric acid esterification in Sections Six and Seven, succinic acid in Section Eight, and propionic acid in Section Nine. Section Ten covers modeling of ester and organic acid vapor pressure properties using the SPEAD (Step Potential Equilibrium and Dynamics) method.

  13. Point kinetics calculations with fully coupled thermal fluids reactivity feedback

    SciTech Connect (OSTI)

    Zhang, H.; Zou, L.; Andrs, D.; Zhao, H.; Martineau, R.

    2013-07-01

    The point kinetics model has been widely used in the analysis of the transient behavior of a nuclear reactor. In the traditional nuclear reactor system safety analysis codes such as RELAP5, the reactivity feedback effects are calculated in a loosely coupled fashion through operator splitting approach. This paper discusses the point kinetics calculations with the fully coupled thermal fluids and fuel temperature feedback implemented into the RELAP-7 code currently being developed with the MOOSE framework. (authors)

  14. Chemically Reactive Working Fluids for the Capture and Transport of

    Broader source: Energy.gov (indexed) [DOE]

    Concentrated Solar Thermal Energy for Power Generation | Department of Energy presentation was delivered at the SunShot Concentrating Solar Power (CSP) Program Review 2013, held April 23-25, 2013 near Phoenix, Arizona. PDF icon csp_review_meeting_042313_brotzman.pdf More Documents & Publications Planar Optical Waveguide Coupler Transformers for High-Power Solar Enegy Collection and Transmission Chemically Reactive Working Fluids Low-Cost Light Weigh Thin Film Solar Concentrators

  15. Reactivity transients during a blowdown in a MSIV closure ATWS

    SciTech Connect (OSTI)

    Cheng, H.S.; Diamond, D.J. (Brookhaven National Lab., Upton, NY (USA))

    1988-01-01

    Anticipated transients without scram (ATWS) events have received considerable attention in the past and are still a subject of great interest in severe-accident analysis. Of special interest is the effect of the low-pressure emergency core cooling system (ECCS) on the plant response following a blowdown by the automatic depressurization system (ADS). There is a potential for positive reactivity insertion due to the cold water injection of the low-pressure coolant injection (LPCI) system and the low-pressure core spray system in a boiling water reactor (BWR)/4. The main concern is whether a power excursion and pressure oscillation can occur in such an event. Furthermore, since thermal-hydraulic feedback plays an important role in these accidents, the uncertainty of the reactivity feedback coefficients used can impact the outcome of the analysis for such a power excursion. The objectives of the work reported in this paper are to study the consequences of the reactivity transients during a blowdown in an ATWS event with closure of the main steam isolation valves (MSIVs) and to evaluate the effect of the LPCI system and the sensitivity of plant response to the feedback coefficients. This work was performed with the Brookhaven National Laboratory plant analyzer.

  16. Reactivation of landslides by surface subsidence from longwall mining

    SciTech Connect (OSTI)

    Iannacchione, A.T.; Ackman, T.E.

    1984-12-01

    Subsidence research by the US Bureau of Mines has identified and documented the occurrence of landslides over a longwall mining area in the Dunkard basin. Mining by longwall methods has been observed or produce a gradual surface subsidence profile of up to 60% of the thickness of the mined coal bed. The gradual subsidence of panels averaging 600 x 5000 ft (180 x 1525 m) can cause reactivation of older landslide deposits by decreasing the support to the landslide toe area. Examination of surficial features over a longwall mining area comprised of nine panels has led to the identification of several reactivated landslides. The two largest landslides occurred above a thin sandstone member with several associated springs. The largest landslides ranged from 100 to 300 ft (30 to 90 m) in length and from 100 to 200 ft (30 to 60 m) in width. Maximum scarp-slope displacements were approximately 7 ft (2 m). Less significant mass wasting was also observed over the longwall panels. Identification of landslides was accomplished through examination of premining aerial photographs and geologic field investigation. Characterization of reactivated zones was achieved through evaluation of current aerial 2-ft (0.6-m) surface contour map and field surveys. Recognition of problem areas will make civic and mining personnel aware of the landslide potential so that damage in such areas can be minimized.

  17. Inquiring Minds - Questions About Physics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Power of the Tevatron Question: How powerful is Fermilab's accelerator in volts, amperes and watts? Aaron Nelson Answer: Dear Aaron, Fermilab's most powerful accelerator, the Tevatron, accelerates protons to an energy of 1,000 gigaelectronvolts(1,000 GeV), or 1,000 billion electronvolts. This energy corresponds to each proton traversing a voltage of 1,000 billion volts. In practical terms, the protons achieve this energy by traveling in a circle and passing an electric field 47,000 times per

  18. Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns

    SciTech Connect (OSTI)

    Wishart, J.F.

    2011-06-12

    Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs generally have low volatilities and are combustion-resistant, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of primary radiation chemistry, charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of reactions and product distributions. We study these issues by characterization of primary radiolysis products and measurements of their yields and reactivity, quantification of electron solvation dynamics and scavenging of electrons in different states of solvation. From this knowledge we wish to learn how to predict radiolytic mechanisms and control them or mitigate their effects on the properties of materials used in nuclear fuel processing, for example, and to apply IL radiation chemistry to answer questions about general chemical reactivity in ionic liquids that will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that the slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increase the importance of pre-solvated electron reactivity and consequently alter product distributions and subsequent chemistry. This difference from conventional solvents has profound effects on predicting and controlling radiolytic yields, which need to be quantified for the successful use under radiolytic conditions. Electron solvation dynamics in ILs are measured directly when possible and estimated using proxies (e.g. coumarin-153 dynamic emission Stokes shifts or benzophenone anion solvation) in other cases. Electron reactivity is measured using ultrafast kinetics techniques for comparison with the solvation process.

  19. Flash pyrolysis of biomass with reactive and non-reactive gases. Summary report, March 1982-March 1983

    SciTech Connect (OSTI)

    Steinberg, M.; Fallon, P.T.; Sundaram, M.S.

    1983-03-01

    The process chemistry of the flash pyrolysis of biomass (wood) with the reactive gases, H/sub 2/ and CH/sub 4/ and with the non-reactive gas He is being determined in a 1'' downflow tubular reactor at pressures from 20 to 1000 psi and temperatures from 600 to 1000/sup 0/C. With hydrogen, flash hydropyrolysis leads to high yields of methane and CO which can be used for SNG and methanol production. With methane, flash methanolysis of wood, leads to high yields of ethylene, benzene and CO which can be used for the production of valuable feedstocks and methanol fuel. At reactor conditions of 50 psi and 1000/sup 0/C and approximately 1 sec residence time, the ethylene yield based on wood carbon converted is 22%, benzene 12% and the CO yield is 48%. The yield of ethylene is 2.2 times higher with methane than with helium, thus indicating a free radical rection between CH/sub 4/ and the pyrolyzed wood. A preliminary process analysis indicates an economically competitive process for the production of ethylene, benzene and methanol based on the methanolysis of wood. It is recommended to further develop the data base for the flash pyrolysis of wood and other biomass materials with methane as well as with other reactive gases (e.g. CO and CO/sub 2/) and determine the role of the hemi-cellulose and lignin in the formation of these valuable fuels and feedstocks.

  20. Hydrogen Atom Reactivity toward Aqueous tert-Butyl Alcohol

    SciTech Connect (OSTI)

    Lymar S. V.; Schwarz, H.A.

    2012-02-09

    Through a combination of pulse radiolysis, purification, and analysis techniques, the rate constant for the H + (CH{sub 3}){sub 3}COH {yields} H{sub 2} + {sm_bullet}CH{sub 2}C(CH{sub 3}){sub 2}OH reaction in aqueous solution is definitively determined to be (1.0 {+-} 0.15) x 10{sup 5} M{sup -1} s{sup -1}, which is about half of the tabulated number and 10 times lower than the more recently suggested revision. Our value fits on the Polanyi-type, rate-enthalpy linear correlation ln(k/n) = (0.80 {+-} 0.05){Delta}H + (3.2 {+-} 0.8) that is found for the analogous reactions of other aqueous aliphatic alcohols with n equivalent abstractable H atoms. The existence of such a correlation and its large slope are interpreted as an indication of the mechanistic similarity of the H atom abstraction from {alpha}- and {beta}-carbon atoms in alcohols occurring through the late, product-like transition state. tert-Butyl alcohol is commonly contaminated by much more reactive secondary and primary alcohols (2-propanol, 2-butanol, ethanol, and methanol), whose content can be sufficient for nearly quantitative scavenging of the H atoms, skewing the H atom reactivity pattern, and explaining the disparity of the literature data on the H + (CH{sub 3}){sub 3}COH rate constant. The ubiquitous use of tert-butyl alcohol in pulse radiolysis for investigating H atom reactivity and the results of this work suggest that many other previously reported rate constants for the H atom, particularly the smaller ones, may be in jeopardy.

  1. Wet oxidation of high-concentration reactive dyes

    SciTech Connect (OSTI)

    Chen, G.; Lei, L.; Yue, P.L.

    1999-05-01

    Advanced oxidation methods were used to degrade reactive dyes at high concentrations in aqueous solutions. Wet peroxide oxidation (WPO) was found to be the best method in terms of the removal of color and total organic carbon (TOC). Reactive blue (Basilen Brilliant Blue P-3R) was chosen as a model dye for determining the suitable reaction conditions. The variables studied include reaction temperature, H{sub 2}O{sub 2} dosage, solution pH, dye concentration, and catalyst usage. The removal of TOC and color by wet oxidation is very sensitive to the reaction temperature. At 150 C, the removal of 77% TOC and 90% color was obtained in less than 30 min. The initial TOC removal rate is proportional to the H{sub 2}O{sub 2} dosage. The TOC removal is insignificant even when 50% of the stoichiometric amount of H{sub 2}O{sub 2} is used. No color change is observed until the dosage of H{sub 2}O{sub 2} is 100% of the stoichiometric amount. The color removal is closely related to TOC removal. When the pH of the solution is adjusted to 3.5, the dye degradation rate increases significantly. The rates of TOC and color removal are enhanced by using a Cu{sup 2+} catalyst. Another four reactive dyes, Procion Red PX-4B, Cibacron Yellow P-6GS, Cibacron Brown P-6R, and Procion Black PX-2R, were treated at 150 C using WPO. More than 80% TOC was removed from the solution in less than 15 min. The process can remove the colors of al these dyes except Procion Black PX-2R.

  2. Reactive multilayer synthesis of hard ceramic foils and films

    DOE Patents [OSTI]

    Makowiecki, Daniel M. (Livermore, CA); Holt, Joseph B. (San Jose, CA)

    1996-01-01

    A method for synthesizing hard ceramic materials such as carbides, borides nd aluminides, particularly in the form of coatings provided on another material so as to improve the wear and abrasion performance of machine tools, for example. The method involves the sputter deposition of alternating layers of reactive metals with layers of carbon, boron, or aluminum and the subsequent reaction of the multilayered structure to produce a dense crystalline ceramic. The material can be coated on a substrate or formed as a foil which can be coild as a tape for later use.

  3. Perspective on fossil power plant layup and reactivation

    SciTech Connect (OSTI)

    Tsou, J.L.

    1996-12-31

    In recent years, many utilities have developed excess generation capacity problems during period of low system load growth, particularly with new generation units coming on-line. System load studies may indicate that the situation is temporary and higher generation capacity will be needed in the near future. The objective of layup is to prevent component deterioration during the long shut down periods. This paper discusses equipment preservation practices in use by the electric utility industry and the advantages/disadvantages of various layup methods. Other issues related to plant layup and reactivation are also presented.

  4. Method for preparing hydride configurations and reactive metal surfaces

    DOE Patents [OSTI]

    Silver, Gary L. (Centerville, OH)

    1988-08-16

    A method for preparing highly hydrogen-reactive surfaces on metals which normally require substantial heating, high pressures, or an extended induction period, which involves pretreatment of said surfaces with either a non-oxidizing acid or hydrogen gas to form a hydrogen-bearing coating on said surfaces, and subsequently heating said coated metal in the absence of moisture and oxygen for a period sufficient to decompose said coating and cooling said metal to room temperature. Surfaces so treated will react almost instantaneously with hydrogen gas at room temperature and low pressure. The method is particularly applicable to uranium, thorium, and lanthanide metals.

  5. Reactive Flash Volatilization of Solid, Nonvolatile Fuel - Energy

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Innovation Portal Biomass and Biofuels Biomass and Biofuels Find More Like This Return to Search Reactive Flash Volatilization of Solid, Nonvolatile Fuel DOE Grant Recipients University of Minnesota Contact University of Minnesota About This Technology <span id="Caption"><span id="ctl00_MainContentHolder_zoomimage_defaultCaption">Syngas or Synthesis Gas</span></span> Syngas or Synthesis Gas <span id="Caption"><span

  6. New NIR Calibration Models Speed Biomass Composition and Reactivity Characterization

    SciTech Connect (OSTI)

    2015-09-01

    Obtaining accurate chemical composition and reactivity (measures of carbohydrate release and yield) information for biomass feedstocks in a timely manner is necessary for the commercialization of biofuels. This highlight describes NREL's work to use near-infrared (NIR) spectroscopy and partial least squares multivariate analysis to develop calibration models to predict the feedstock composition and the release and yield of soluble carbohydrates generated by a bench-scale dilute acid pretreatment and enzymatic hydrolysis assay. This highlight is being developed for the September 2015 Alliance S&T Board meeting.

  7. Gas sampling system for reactive gas-solid mixtures

    DOE Patents [OSTI]

    Daum, Edward D.; Downs, William; Jankura, Bryan J.; McCoury, Jr., John M.

    1990-01-01

    An apparatus and method for sampling gas containing a reactive particulate solid phase flowing through a duct and for communicating a representative sample to a gas analyzer. A sample probe sheath 32 with an angular opening 34 extends vertically into a sample gas duct 30. The angular opening 34 is opposite the gas flow. A gas sampling probe 36 concentrically located within sheath 32 along with calibration probe 40 partly extends in the sheath 32. Calibration probe 40 extends further in the sheath 32 than gas sampling probe 36 for purging the probe sheath area with a calibration gas during calibration.

  8. Gas sampling system for reactive gas-solid mixtures

    DOE Patents [OSTI]

    Daum, Edward D.; Downs, William; Jankura, Bryan J.; McCoury, Jr., John M.

    1989-01-01

    An apparatus and method for sampling a gas containing a reactive particulate solid phase flowing through a duct and for communicating a representative sample to a gas analyzer. A sample probe sheath 32 with an angular opening 34 extends vertically into a sample gas duct 30. The angular opening 34 is opposite the gas flow. A gas sampling probe 36 concentrically located within sheath 32 along with calibration probe 40 partly extend in the sheath 32. Calibration probe 40 extends further in the sheath 32 than gas sampling probe 36 for purging the probe sheath area with a calibration gas during calibration.

  9. ELECTROLYTIC CLADDING OF ZIRCONIUM ON URANIUM

    DOE Patents [OSTI]

    Wick, J.J.

    1959-09-22

    A method is presented for coating uranium with zircoalum by rendering the uranium surface smooth and oxidefree, immersing it in a molten electrolytic bath in NaCI, K/sub 2/ZrF/sub 6/, KF, and ZrO/sub 2/, and before the article reaches temperature equilibrium with the bath, applying an electrolyzing current of 60 amperes per square dectmeter at approximately 3 volts to form a layer of zirconium metal on the uranium.

  10. Hybrid nuclear reactor grey rod to obtain required reactivity worth

    DOE Patents [OSTI]

    Miller, John V.; Carlson, William R.; Yarbrough, Michael B.

    1991-01-01

    Hybrid nuclear reactor grey rods are described, wherein geometric combinations of relatively weak neutron absorber materials such as stainless steel, zirconium or INCONEL, and relatively strong neutron absorber materials, such as hafnium, silver-indium cadmium and boron carbide, are used to obtain the reactivity worths required to reach zero boron change load follow. One embodiment includes a grey rod which has combinations of weak and strong neutron absorber pellets in a stainless steel cladding. The respective pellets can be of differing heights. A second embodiment includes a grey rod with a relatively thick stainless steel cladding receiving relatively strong neutron absorber pellets only. A third embodiment includes annular relatively weak netron absorber pellets with a smaller diameter pellet of relatively strong absorber material contained within the aperture of each relatively weak absorber pellet. The fourth embodiment includes pellets made of a homogeneous alloy of hafnium and a relatively weak absorber material, with the percentage of hafnium chosen to obtain the desired reactivity worth.

  11. Fluid-rock interaction: A reactive transport approach

    SciTech Connect (OSTI)

    Steefel, C.; Maher, K.

    2009-04-01

    Fluid-rock interaction (or water-rock interaction, as it was more commonly known) is a subject that has evolved considerably in its scope over the years. Initially its focus was primarily on interactions between subsurface fluids of various temperatures and mostly crystalline rocks, but the scope has broadened now to include fluid interaction with all forms of subsurface materials, whether they are unconsolidated or crystalline ('fluid-solid interaction' is perhaps less euphonious). Disciplines that previously carried their own distinct names, for example, basin diagenesis, early diagenesis, metamorphic petrology, reactive contaminant transport, chemical weathering, are now considered to fall under the broader rubric of fluid-rock interaction, although certainly some of the key research questions differ depending on the environment considered. Beyond the broadening of the environments considered in the study of fluid-rock interaction, the discipline has evolved in perhaps an even more important way. The study of water-rock interaction began by focusing on geochemical interactions in the absence of transport processes, although a few notable exceptions exist (Thompson 1959; Weare et al. 1976). Moreover, these analyses began by adopting a primarily thermodynamic approach, with the implicit or explicit assumption of equilibrium between the fluid and rock. As a result, these early models were fundamentally static rather than dynamic in nature. This all changed with the seminal papers by Helgeson and his co-workers (Helgeson 1968; Helgeson et al. 1969) wherein the concept of an irreversible reaction path was formally introduced into the geochemical literature. In addition to treating the reaction network as a dynamically evolving system, the Helgeson studies introduced an approach that allowed for the consideration of a multicomponent geochemical system, with multiple minerals and species appearing as both reactants and products, at least one of which could be irreversible. Helgeson's pioneering approach was given a more formal kinetic basis (including the introduction of real time rather than reaction progress as the independent variable) in subsequent studies (Lasaga 1981; Aagaard and Helgeson 1982; Lasaga 1984). The reaction path approach can be used to describe chemical processes in a batch or closed system (e.g., a laboratory beaker), but such systems are of limited interest in the Earth sciences where the driving force for most reactions is transport. Lichtner (1988) clarified the application of the reaction path models to water-rock interaction involving transport by demonstrating that they could be used to describe pure advective transport through porous media. By adopting a reference frame which followed the fluid packet as it moved through the medium, the reaction progress variable could be thought of as travel time instead. Multi-component reactive transport models that could treat any combination of transport and biogeochemical processes date back to the early 1980s. Berner and his students applied continuum reactive transport models to describe processes taking place during the early diagenesis of marine sediments (Berner 1980). Lichtner (1985) outlined much of the basic theory for a continuum model for multicomponent reactive transport. Yeh and Tripathi (1989) also presented the theoretical and numerical basis for the treatment of reactive contaminant transport. Steefel and Lasaga (1994) presented a reactive flow and transport model for nonisothermal, kinetically-controlled water-rock interaction and fracture sealing in hydrothermal systems based on simultaneous numerical solution of both reaction and transport This chapter begins with a review of the important transport processes that affect or even control fluid-rock interaction. This is followed by a general introduction to the governing equations for reactive transport, which are broadly applicable to both qualitative and quantitative interpretations of fluid-rock interactions. This framework is expanded through a discussion of specific topics that are the focus of current research, or are either incompletely understood or not fully appreciated. At this point, the focus shifts to a brief discussion of the three major approaches to modeling multi-scale porous media (1) continuum models, (2) pore scale and pore network models, and (3) hybrid or multi-continuum models. From here, the chapter proceeds to investigate some case studies which illuminate the power of modern numerical reactive transport modeling in deciphering fluid-rock interaction.

  12. Spatial corrections for pulsed-neutron reactivity measurements.

    SciTech Connect (OSTI)

    Cao, Y.; Lee, J.; Nuclear Engineering Division; Univ. of Michigan

    2010-07-01

    For pulsed-neutron experiments performed in a subcritical reactor, the reactivity obtained from the area-ratio method is sensitive to detector positions. The spatial effects are induced by the presence of both the prompt neutron harmonics and the delayed neutron harmonics in the reactor. The traditional kinetics distortion factor is only limited to correcting the spatial effects caused by the fundamental prompt-{alpha} mode. In this paper, we derive spatial correction factors fp and fd to account for spatial effects induced by the prompt neutron harmonics and the delayed neutron harmonics, respectively. Our numerical simulations with the FX2-TH time-dependent multigroup diffusion code indicate that the high-order prompt neutron harmonics lead to significant spatial effects and cannot be neglected in calculating the spatial correction factors. The prompt spatial correction factor fp can be simply determined by the ratio of the normalized detector responses corresponding to the fundamental k-mode and the prompt neutron flux integrated over the pulse period. Thus, it is convenient to calculate and provides physically intuitive explanations on the spatial dependence of reactivity measured in the MUSE-4 experiments: overestimation of the subcriticality in regions close to the external neutron source and underestimation of the subcriticality away from the source but within the fuel region.

  13. End-Member Formulation of Solid Solutions and Reactive Transport

    SciTech Connect (OSTI)

    Lichtner, Peter C.

    2015-09-01

    A model for incorporating solid solutions into reactive transport equations is presented based on an end-member representation. Reactive transport equations are solved directly for the composition and bulk concentration of the solid solution. Reactions of a solid solution with an aqueous solution are formulated in terms of an overall stoichiometric reaction corresponding to a time-varying composition and exchange reactions, equivalent to reaction end-members. Reaction rates are treated kinetically using a transition state rate law for the overall reaction and a pseudo-kinetic rate law for exchange reactions. The composition of the solid solution at the onset of precipitation is assumed to correspond to the least soluble composition, equivalent to the composition at equilibrium. The stoichiometric saturation determines if the solid solution is super-saturated with respect to the aqueous solution. The method is implemented for a simple prototype batch reactor using Mathematica for a binary solid solution. Finally, the sensitivity of the results on the kinetic rate constant for a binary solid solution is investigated for reaction of an initially stoichiometric solid phase with an undersaturated aqueous solution.

  14. Experimental Evidence for Self-Limiting Reactive Flow through a Fractured

    Office of Scientific and Technical Information (OSTI)

    Cement Core: Implications for Time-Dependent Wellbore Leakage (Journal Article) | SciTech Connect Experimental Evidence for Self-Limiting Reactive Flow through a Fractured Cement Core: Implications for Time-Dependent Wellbore Leakage Citation Details In-Document Search Title: Experimental Evidence for Self-Limiting Reactive Flow through a Fractured Cement Core: Implications for Time-Dependent Wellbore Leakage We present a set of reactive transport experiments in cement fractures. The

  15. Surprising differences in the reactivity of cyanoaromatic radical anions generated by photoinduced electron transfer

    SciTech Connect (OSTI)

    Kellett, M.A.; Whitten, D.G. ); Gould, I.R. ); Bergmark, W.R. )

    1991-01-02

    In this paper, the authors report some studies that indicate that the reactivity of photogenerated cyanoaromatic anion radicals is strongly affected by the medium in which they are generated; interestingly they report conditions under which potentially reactive anion radicals of strongly affected by the medium in which they are generated; interestingly they report conditions under which potentially reactive anion radicals of DCA and 2,6,9,10-tetracyanoanthracene (TCA) can be the stable end products of photoinduced redox reactions.

  16. Performance of a Permeable Reactive Barrier Using Granular Zero-Valent

    Energy Savers [EERE]

    Iron: FY 2004 Annual Report Durango, Colorado, Disposal Site | Department of Energy of a Permeable Reactive Barrier Using Granular Zero-Valent Iron: FY 2004 Annual Report Durango, Colorado, Disposal Site Performance of a Permeable Reactive Barrier Using Granular Zero-Valent Iron: FY 2004 Annual Report Durango, Colorado, Disposal Site Performance of a Permeable Reactive Barrier Using Granular Zero-Valent Iron: FY 2004 Annual Report Durango, Colorado, Disposal Site PDF icon Performance of a

  17. Pebble Fuel Handling and Reactivity Control for Salt-Cooled High

    Office of Scientific and Technical Information (OSTI)

    Temperature Reactors (Technical Report) | SciTech Connect Pebble Fuel Handling and Reactivity Control for Salt-Cooled High Temperature Reactors Citation Details In-Document Search Title: Pebble Fuel Handling and Reactivity Control for Salt-Cooled High Temperature Reactors This report documents the work completed on the X-PREX facility under NEUP Project 11- 3172. This project seeks to demonstrate the viability of pebble fuel handling and reactivity control for fluoride salt-cooled

  18. Enabling Clean Consumption of Low Btu and Reactive Fuels in Gas...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Fuels ADVANCED MANUFACTURING OFFICE Enabling Clean Combustion of Low-Btu and Reactive Fuels in Gas Turbines By enabling ultralow-emission, lean premixed combustion of a ...

  19. The Reactivity of Energetic Materials At Extreme Conditions

    SciTech Connect (OSTI)

    Fried, L E

    2006-10-23

    Energetic materials are unique for having a strong exothermic reactivity, which has made them desirable for both military and commercial applications. Energetic materials are commonly divided into high explosives, propellants, and pyrotechnics. We will focus on high explosive (HE) materials here, although there is a great deal of commonality between the classes of energetic materials. Although the history of HE materials is long, their condensed-phase properties are poorly understood. Understanding the condensed-phase properties of HE materials is important for determining stability and performance. Information regarding HE material properties (for example, the physical, chemical, and mechanical behaviors of the constituents in plastic-bonded explosive, or PBX, formulations) is necessary for efficiently building the next generation of explosives as the quest for more powerful energetic materials (in terms of energy per volume) moves forward. In modeling HE materials there is a need to better understand the physical, chemical, and mechanical behaviors from fundamental theoretical principles. Among the quantities of interest in plastic-bonded explosives (PBXs), for example, are thermodynamic stabilities, reaction kinetics, equilibrium transport coefficients, mechanical moduli, and interfacial properties between HE materials and the polymeric binders. These properties are needed (as functions of stress state and temperature) for the development of improved micro-mechanical models, which represent the composite at the level of grains and binder. Improved micro-mechanical models are needed to describe the responses of PBXs to dynamic stress or thermal loading, thus yielding information for use in developing continuum models. Detailed descriptions of the chemical reaction mechanisms of condensed energetic materials at high densities and temperatures are essential for understanding events that occur at the reactive front under combustion or detonation conditions. Under shock conditions, for example, energetic materials undergo rapid heating to a few thousand degrees and are subjected to a compression of hundreds of kilobars, resulting in almost 30% volume reduction. Complex chemical reactions are thus initiated, in turn releasing large amounts of energy to sustain the detonation process. Clearly, understanding of the various chemical events at these extreme conditions is essential in order to build predictive material models. Scientific investigations into the reactive process have been undertaken over the past two decades. However, the sub-{micro}s time scale of explosive reactions, in addition to the highly exothermic conditions of an explosion, make experimental investigation of the decomposition pathways difficult at best. More recently, new computational approaches to investigate condensed-phase reactivity in energetic materials have been developed. Here we focus on two different approaches to condensed-phase reaction modeling: chemical equilibrium methods and atomistic modeling of condensed-phase reactions. These are complementary approaches to understanding the chemical reactions of high explosives. Chemical equilibrium modeling uses a highly simplified thermodynamic picture of the reaction process, leading to a convenient and predictive model of detonation and other decomposition processes. Chemical equilibrium codes are often used in the design of new materials, both at the level of synthesis chemistry and formulation. Atomistic modeling is a rapidly emerging area. The doubling of computational power approximately every 18 months has made atomistic condensed-phase modeling more feasible. Atomistic calculations employ far fewer empirical parameters than chemical equilibrium calculations. Nevertheless, the atomistic modeling of chemical reactions requires an accurate global Born-Oppenheimer potential energy surface. Traditionally, such a surface is constructed by representing the potential energy surface with an analytical fit. This approach is only feasible for simple chemical reactions involving a small number of atoms

  20. Transparent electrical conducting films by activated reactive evaporation

    DOE Patents [OSTI]

    Bunshah, Rointan; Nath, Prem

    1982-01-01

    Process and apparatus for producing transparent electrical conducting thin films by activated reactive evaporation. Thin films of low melting point metals and alloys, such as indium oxide and indium oxide doped with tin, are produced by physical vapor deposition. The metal or alloy is vaporized by electrical resistance heating in a vacuum chamber, oxygen and an inert gas such as argon are introduced into the chamber, and vapor and gas are ionized by a beam of low energy electrons in a reaction zone between the resistance heater and the substrate. There is a reaction between the ionized oxygen and the metal vapor resulting in the metal oxide which deposits on the substrate as a thin film which is ready for use without requiring post deposition heat treatment.

  1. IONIC LIQUIDS: RADIATION CHEMISTRY, SOLVATION DYNAMICS AND REACTIVITY PATTERNS.

    SciTech Connect (OSTI)

    WISHART,J.F.

    2007-10-01

    energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate the influence of ILs on charge transport processes. Methods. Picosecond pulse radiolysis studies at BNL's Laser-Electron Accelerator Facility (LEAF) are used to identify reactive species in ionic liquids and measure their solvation and reaction rates. We and our collaborators (R. Engel (Queens College, CUNY) and S. Lall-Ramnarine, (Queensborough CC, CUNY)) develop and characterize new ionic liquids specifically designed for our radiolysis and solvation dynamics studies. IL solvation and rotational dynamics are measured by TCSPC and fluorescence upconversion measurements in the laboratory of E. W. Castner at Rutgers Univ. Investigations of radical species in irradiated ILs are carried out at ANL by I. Shkrob and S. Chemerisov using EPR spectroscopy. Diffusion rates are obtained by PGSE NMR in S. Greenbaum's lab at Hunter College, CUNY and S. Chung's lab at William Patterson U. Professor Mark Kobrak of CUNY Brooklyn College performs molecular dynamics simulations of solvation processes. A collaboration with M. Dietz and coworkers at ANL is centered around the properties and radiolytic behavior of ionic liquids for nuclear separations. Collaborations with C. Reed (UC Riverside), D. Gabel (U. Bremen) and J. Davis (U. South Alabama) are aimed at characterizing the radiolytic and other properties of borated ionic liquids, which could be used to make fissile material separations processes inherently safe from criticality accidents.

  2. Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns

    SciTech Connect (OSTI)

    Wishart,J.F.

    2008-09-29

    Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate the influence of ILs on charge transport processes. Picosecond pulse radiolysis studies at BNL's Laser-Electron Accelerator Facility (LEAF) are used to identify reactive species in ionic liquids and measure their solvation and reaction rates. We and our collaborators (R. Engel (Queens College, CUNY) and S. Lall-Ramnarine, (Queensborough CC, CUNY)) develop and characterize new ionic liquids specifically designed for our radiolysis and solvation dynamics studies. IL solvation and rotational dynamics are measured by TCSPC and fluorescence upconversion measurements in the laboratory of E. W. Castner at Rutgers Univ. Investigations of radical species in irradiated ILs are carried out at ANL by I. Shkrob and S. Chemerisov using EPR spectroscopy. Diffusion rates are obtained by PGSE NMR in S. Greenbaum's lab at Hunter College, CUNY and S. Chung's lab at William Patterson U. Professor Mark Kobrak of CUNY Brooklyn College performs molecular dynamics simulations of solvation processes. A collaboration with M. Dietz at U. Wisc. Milwaukee is centered around the properties and radiolytic behavior of ionic liquids for nuclear separations. Collaborations with C. Reed (UC Riverside), D. Gabel (U. Bremen) and J. Davis (U. South Alabama) are aimed at characterizing the radiolytic and other properties of borated ionic liquids, which could be used to make fissile material separations processes inherently safe from criticality accidents.

  3. Anode reactive bleed and injector shift control strategy

    DOE Patents [OSTI]

    Cai, Jun [Rochester, NY; Chowdhury, Akbar [Pittsford, NY; Lerner, Seth E [Honeoye Falls, NY; Marley, William S [Rush, NY; Savage, David R [Rochester, NY; Leary, James K [Rochester, NY

    2012-01-03

    A system and method for correcting a large fuel cell voltage spread for a split sub-stack fuel cell system. The system includes a hydrogen source that provides hydrogen to each split sub-stack and bleed valves for bleeding the anode side of the sub-stacks. The system also includes a voltage measuring device for measuring the voltage of each cell in the split sub-stacks. The system provides two levels for correcting a large stack voltage spread problem. The first level includes sending fresh hydrogen to the weak sub-stack well before a normal reactive bleed would occur, and the second level includes sending fresh hydrogen to the weak sub-stack and opening the bleed valve of the other sub-stack when the cell voltage spread is close to stack failure.

  4. Flash pyrolysis of biomass with reactive and nonreactive gases

    SciTech Connect (OSTI)

    Sundaram, M.S.; Steinberg, M.; Fallon, P.

    1982-10-01

    Studies were done on the flash pyrolysis of Douglas fir wood in the presence of reactive and nonreactive gases including hydrogen, methane, and helium. Pyrolysis and gasification of the wood particles was done in one step, without catalysts. Almost complete (98%) gasification of the carbon in Douglas fir wood was achieved at 1000/sup 0/C and 500-psi hydrogen pressure. The reaction products were methane, ethane, ethylene, carbon monoxide, BTX, and water. Flash hydropyrolysis produced a large yield of hydrocarbon gases (up to 78% C) comprising methane and ethane. High yields of ethylene (up to 21% C) and BTX (up to 12% C) were obtained via methane pyrolysis of fir wood; a free-radical mechanism is proposed to explain the enhanced yield of ethylene in a methane atmosphere.

  5. Method of measuring reactive acoustic power density in a fluid

    DOE Patents [OSTI]

    Wheatley, J.C.; Swift, G.W.; Migliori, A.

    1985-09-03

    A method for determining reactive acoustic power density level and its direction in a fluid using a single sensor is disclosed. In the preferred embodiment, an apparatus for conducting the method, which is termed a thermoacoustic couple, consists of a stack of thin, spaced apart polymeric plates, selected ones of which include multiple bimetallic thermocouple junctions positioned along opposite end edges thereof. The thermocouple junctions are connected in series in the nature of a thermopile, and are arranged so as to be responsive to small temperature differences between the opposite edges of the plates. The magnitude of the temperature difference, as represented by the magnitude of the electrical potential difference generated by the thermopile, is found to be directly related to the level of acoustic power density in the gas. 5 figs.

  6. Method of measuring reactive acoustic power density in a fluid

    DOE Patents [OSTI]

    Wheatley, John C.; Swift, Gregory W.; Migliori, Albert

    1985-01-01

    A method for determining reactive acoustic power density level and its direction in a fluid using a single sensor is disclosed. In the preferred embodiment, an apparatus for conducting the method, which is termed a thermoacoustic couple, consists of a stack of thin, spaced apart polymeric plates, selected ones of which include multiple bimetallic thermocouple junctions positioned along opposite end edges thereof. The thermocouple junctions are connected in series in the nature of a thermopile, and are arranged so as to be responsive to small temperature differences between the opposite edges of the plates. The magnitude of the temperature difference, as represented by the magnitude of the electrical potential difference generated by the thermopile, is found to be directly related to the level of acoustic power density in the gas.

  7. Properties of reactive oxygen species by quantum Monte Carlo

    SciTech Connect (OSTI)

    Zen, Andrea; Trout, Bernhardt L.; Guidoni, Leonardo

    2014-07-07

    The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of chemistry, biology, and atmospheric science. Nevertheless, the electronic structure of such species is a challenge for ab initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution, and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular, we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as N{sup 3} ? N{sup 4}, where N is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles.

  8. Composite Materials for Hazard Mitigation of Reactive Metal Hydrides.

    SciTech Connect (OSTI)

    Pratt, Joseph William; Cordaro, Joseph Gabriel; Sartor, George B.; Dedrick, Daniel E.; Reeder, Craig L.

    2012-02-01

    In an attempt to mitigate the hazards associated with storing large quantities of reactive metal hydrides, polymer composite materials were synthesized and tested under simulated usage and accident conditions. The composites were made by polymerizing vinyl monomers using free-radical polymerization chemistry, in the presence of the metal hydride. Composites with vinyl-containing siloxane oligomers were also polymerized with and without added styrene and divinyl benzene. Hydrogen capacity measurements revealed that addition of the polymer to the metal hydride reduced the inherent hydrogen storage capacity of the material. The composites were found to be initially effective at reducing the amount of heat released during oxidation. However, upon cycling the composites, the mitigating behavior was lost. While the polymer composites we investigated have mitigating potential and are physically robust, they undergo a chemical change upon cycling that makes them subsequently ineffective at mitigating heat release upon oxidation of the metal hydride. Acknowledgements The authors would like to thank the following people who participated in this project: Ned Stetson (U.S. Department of Energy) for sponsorship and support of the project. Ken Stewart (Sandia) for building the flow-through calorimeter and cycling test stations. Isidro Ruvalcaba, Jr. (Sandia) for qualitative experiments on the interaction of sodium alanate with water. Terry Johnson (Sandia) for sharing his expertise and knowledge of metal hydrides, and sodium alanate in particular. Marcina Moreno (Sandia) for programmatic assistance. John Khalil (United Technologies Research Corp) for insight into the hazards of reactive metal hydrides and real-world accident scenario experiments. Summary In an attempt to mitigate and/or manage hazards associated with storing bulk quantities of reactive metal hydrides, polymer composite materials (a mixture of a mitigating polymer and a metal hydride) were synthesized and tested under simulated usage and accident conditions. Mitigating the hazards associated with reactive metal hydrides during an accident while finding a way to keep the original capability of the active material intact during normal use has been the focus of this work. These composites were made by polymerizing vinyl monomers using free-radical polymerization chemistry, in the presence of the metal hydride, in this case a prepared sodium alanate (chosen as a representative reactive metal hydride). It was found that the polymerization of styrene and divinyl benzene could be initiated using AIBN in toluene at 70 degC. The resulting composite materials can be either hard or brittle solids depending on the cross-linking density. Thermal decomposition of these styrene-based composite materials is lower than neat polystyrene indicating that the chemical nature of the polymer is affected by the formation of the composite. The char-forming nature of cross-linked polystyrene is low and therefore, not an ideal polymer for hazard mitigation. To obtain composite materials containing a polymer with higher char-forming potential, siloxane-based monomers were investigated. Four vinyl-containing siloxane oligomers were polymerized with and without added styrene and divinyl benzene. Like the styrene materials, these composite materials exhibited thermal decomposition behavior significantly different than the neat polymers. Specifically, the thermal decomposition temperature was shifted approximately 100 degC lower than the neat polymer signifying a major chemical change to the polymer network. Thermal analysis of the cycled samples was performed on the siloxane-based composite materials. It was found that after 30 cycles the siloxane-containing polymer composite material has similar TGA/DSC-MS traces as the virgin composite material indicating that the polymer is physically intact upon cycling. Hydrogen capacity measurements revealed that addition of the polymer to the metal hydride in the form of a composite material reduced the inherent hydrogen storage capacity of the material. This reduction in capacity was observed to be independent of the amount of charge/discharge cycles except for the composites containing siloxane, which showed less of an impact on hydrogen storage capacity as it was cycled further. While the reason for this is not clear, it may be due to a chemically stabilizing effect of the siloxane on the metal hydride. Flow-through calorimetry was used to characterize the mitigating effectiveness of the different composites relative to the neat (no polymer) material. The composites were found to be initially effective at reducing the amount of heat released during oxidation, and the best performing material was the siloxane-containing composite which reduced the heat release to less than 50% of the value of the neat material. However, upon cycling the composites, all mitigating behavior was lost. The combined results of the flow-through calorimetry, hydrogen capacity, and thermogravimetric analysis tests lead to the proposed conclusion that while the polymer composites have mitigating potential and are physically robust under cycling, they undergo a chemical change upon cycling that makes them ineffective at mitigating heat release upon oxidation of the metal hydride.

  9. Apparatus for continuously referenced analysis of reactive components in solution

    DOE Patents [OSTI]

    Bostick, William D.; Denton, Mark S.; Dinsmore, Stanley R.

    1981-01-01

    A continuously referenced apparatus for measuring the concentration of a reactive chemical species in solution comprises in combination conduit means for introducing a sample solution, means for introducing one or more reactants into a sample solution, a reaction zone in fluid communication with said conduit means wherein a first chemical reaction occurs between said species and reactants, and a stream separator disposed within the conduit means for separating the sample solution into a sample stream and a reference stream. An enzymatic reactor is disposed in fluid communication with only the sample stream wherein a second reaction takes place between the said reactants, species, and reactor enzymes causing the consumption or production of an indicator species in just the sample stream. Measurement means such as a photometric system are disposed in communication with the sample and reference streams, and the outputs of the measurement means are compared to provide a blanked measurement of the concentration of indicator species. A peristaltic pump is provided to equalize flow through the apparatus by evacuation. The apparatus is particularly suitable for measurement of isoenzymes in body tissues or fluids.

  10. LX-17 Corner-Turning and Reactive Flow Failure

    SciTech Connect (OSTI)

    Souers, P C; Andreski, H; Cook III, C F; Garza, R; Pastrone, R; Phillips, D; Roeske, F; Vitello, P; Molitoris, J

    2004-03-11

    We have performed a series of highly-instrumented experiments examining corner-turning of detonation. A TATB booster is inset 15 mm into LX-17 (92.5% TATB, 7.5% kel-F) so that the detonation must turn a right angle around an air well. An optical pin located at the edge of the TATB gives the start time of the corner-turn. The breakout time on the side and back edges is measured with streak cameras. Three high-resolution X-ray images were taken on each experiment to examine the details of the detonation. We have concluded that the detonation cannot turn the corner and subsequently fails, but the shock wave continues to propagate in the unreacted explosive, leaving behind a dead zone. The detonation front farther out from the corner slowly turns and eventually reaches the air well edge 180{sup o} from its original direction. The dead zone is stable and persists 7.7 {micro}s after the corner-turn, although it has drifted into the original air well area. Our regular reactive flow computer models sometimes show temporary failure but they recover quickly and are unable to model the dead zones. We present a failure model that cuts off the reaction rate below certain detonation velocities and reproduces the qualitative features of the corner-turning failure.

  11. Reactivity of amine antioxidants relative to OH and anti e

    SciTech Connect (OSTI)

    Minkhadzhidinova, D.R.; Nikiforov, G.A.; Khrapova, N.G.; Sharpatyi, V.A.

    1986-06-20

    An ESR study was carried out on the reactivity of various types of amines relative to OH/sup ./ and anti e. The selection of these compounds having anti-oxidant properties was also based on the circumstance that amine molecules contain a set of functional groups which may be potential sites for the attack of both OH and anti e radicals. A sample of 6 M H/sub 3/PO/sub 4/ was used for the matrix solutions and forms a glass upon rapid insertion into liquid nitrogen. The phosphoric acid solutions of these compounds taken in concentrations from 0.025 to 0.05 M were flushed with argon to remove oxygen. Ampules containing the solutions were inserted into liquid nitrogen and irradiated from a cobalt source. The ESR spectra of the irradiated solutions clearly show the components of the atomic hydrogen doublet with a = 50 mT and of H/sub 2/PO/sub 4//sup ./ radicals in the central region of the spectrum.

  12. Predictive modeling of reactive wetting and metal joining.

    SciTech Connect (OSTI)

    van Swol, Frank B.

    2013-09-01

    The performance, reproducibility and reliability of metal joints are complex functions of the detailed history of physical processes involved in their creation. Prediction and control of these processes constitutes an intrinsically challenging multi-physics problem involving heating and melting a metal alloy and reactive wetting. Understanding this process requires coupling strong molecularscale chemistry at the interface with microscopic (diffusion) and macroscopic mass transport (flow) inside the liquid followed by subsequent cooling and solidification of the new metal mixture. The final joint displays compositional heterogeneity and its resulting microstructure largely determines the success or failure of the entire component. At present there exists no computational tool at Sandia that can predict the formation and success of a braze joint, as current capabilities lack the ability to capture surface/interface reactions and their effect on interface properties. This situation precludes us from implementing a proactive strategy to deal with joining problems. Here, we describe what is needed to arrive at a predictive modeling and simulation capability for multicomponent metals with complicated phase diagrams for melting and solidification, incorporating dissolutive and composition-dependent wetting.

  13. Installation of reactive metals groundwater collection and treatment systems

    SciTech Connect (OSTI)

    Hopkins, J.K.; Primrose, A.L.; Vogan, J.; Uhland, J.

    1998-07-01

    Three groundwater plumes contaminated with volatile organic compounds (VOCs) and radionuclides at the Rocky Flats Environmental Technology Site are scheduled for remediation by 1999 based on the Rocky Flats Cleanup Agreement (RFCA) (DOE, 1996). These three plumes are among the top 20 environmental cleanup sites at Rocky Flats. One of these plumes, the Mound Site Plume, is derived from a previous drum storage area, and daylights as seeps near the South Walnut Creek drainage. Final design for remediation of the Mound Site Plume has been completed based on use of reactive metals to treat the contaminated groundwater, and construction is scheduled for early 1998. The two other plumes, the 903 Pad/Ryan`s Pit and the East Trenches Plumes, are derived from VOCs either from drums that leaked or that were disposed of in trenches. These two plumes are undergoing characterization and conceptual design in 1998 and construction is scheduled in 1999. The contaminants of concern in these plumes are tetrachloroethene, trichloroethene, carbon tetrachloride and low levels of uranium and americium.

  14. Etching radical controlled gas chopped deep reactive ion etching

    DOE Patents [OSTI]

    Olynick, Deidre; Rangelow, Ivo; Chao, Weilun

    2013-10-01

    A method for silicon micromachining techniques based on high aspect ratio reactive ion etching with gas chopping has been developed capable of producing essentially scallop-free, smooth, sidewall surfaces. The method uses precisely controlled, alternated (or chopped) gas flow of the etching and deposition gas precursors to produce a controllable sidewall passivation capable of high anisotropy. The dynamic control of sidewall passivation is achieved by carefully controlling fluorine radical presence with moderator gasses, such as CH.sub.4 and controlling the passivation rate and stoichiometry using a CF.sub.2 source. In this manner, sidewall polymer deposition thicknesses are very well controlled, reducing sidewall ripples to very small levels. By combining inductively coupled plasmas with controlled fluorocarbon chemistry, good control of vertical structures with very low sidewall roughness may be produced. Results show silicon features with an aspect ratio of 20:1 for 10 nm features with applicability to nano-applications in the sub-50 nm regime. By comparison, previous traditional gas chopping techniques have produced rippled or scalloped sidewalls in a range of 50 to 100 nm roughness.

  15. Reactivity of iron-bearing minerals and CO2 sequestration: A multi-disciplinary experimental approach

    SciTech Connect (OSTI)

    Schoonen, Martin A.

    2014-12-22

    The reactivity of sandstones was studied under conditions relevant to the injection of supercritical carbon dioxide in the context of carbon geosequestration. The emphasis of the study was on the reactivity of iron-bearing minerals when exposed to supercritical CO2 (scCO2) and scCO2 with commingled aqueous solutions containing H2S and/or SO2. Flow through and batch experiments were conducted. Results indicate that sandstones, irrespective of their mineralogy, are not reactive when exposed to pure scCO2 or scCO2 with commingled aqueous solutions containing H2S and/or SO2 under conditions simulating the environment near the injection point (flow through experiments). However, sandstones are reactive under conditions simulating the edge of the injected CO2 plume or ahead of the plume (batch experiments). Sandstones containing hematite (red sandstone) are particularly reactive. The composition of the reaction products is strongly dependent on the composition of the aqueous phase. The presence of dissolved sulfide leads to the conversion of hematite into pyrite and siderite. The relative amount of the pyrite and siderite is influenced by the ionic strength of the solution. Little reactivity is observed when sulfite is present in the aqueous phase. Sandstones without hematite (grey sandstones) show little reactivity regardless of the solution composition.

  16. Construction Summary and As-Built Report for Ground Water Treatment System Monticello, Utah, Permeable Reactive Barrier Site

    Broader source: Energy.gov [DOE]

    Construction Summary and As-Built Report for Ground Water Treatment System Monticello, Utah, Permeable Reactive Barrier Site 

  17. Final Report- Rejuvenating Permeable Reactive Barriers by Chemical Flushing, U.S. Environmental Protection Agency Region 8 Support

    Broader source: Energy.gov [DOE]

    Final Report - Rejuvenating Permeable Reactive Barriers by Chemical Flushing, U.S. Environmental Protection Agency Region 8 Support

  18. Review of Reactivity Experiments for Lithium Ternary Alloys

    SciTech Connect (OSTI)

    Jolodosky, A.; Bolind, A.; Fratoni, M.

    2015-09-28

    Lithium is often the preferred choice as breeder and coolant in fusion blankets as it offers high tritium breeding, excellent heat transfer and corrosion properties, and most importantly, it has very high tritium solubility and results in very low levels of tritium permeation throughout the facility infrastructure. However, lithium metal vigorously reacts with air and water and exacerbates plant safety concerns. Consequently, Lawrence Livermore National Laboratory (LLNL) is attempting to develop a lithium-based alloy—most likely a ternary alloy—which maintains the beneficial properties of lithium (e.g. high tritium breeding and solubility) while reducing overall flammability concerns for use in the blanket of an inertial fusion energy (IFE) power plant. The LLNL concept employs inertial confinement fusion (ICF) through the use of lasers aimed at an indirect-driven target composed of deuterium-tritium fuel. The fusion driver/target design implements the same physics currently experimented at the National Ignition Facility (NIF). The plant uses lithium in both the primary coolant and blanket; therefore, lithium related hazards are of primary concern. Reducing chemical reactivity is the primary motivation for the development of new lithium alloys, and it is therefore important to come up with proper ways to conduct experiments that can physically study this phenomenon. This paper will start to explore this area by outlining relevant past experiments conducted with lithium/air reactions and lithium/water reactions. Looking at what was done in the past will then give us a general idea of how we can setup our own experiments to test a variety of lithium alloys.

  19. Kinetics and mechanisms of reactions involving small aromatic reactive intermediates

    SciTech Connect (OSTI)

    Lin, M.C.

    1993-12-01

    Small aromatic radicals such as C{sub 6}H{sub 5}, C{sub 6}H{sub 5}O and C{sub 6}H{sub 4} are key prototype species of their homologs. C{sub 6}H{sub 5} and its oxidation product, C{sub 6}H{sub 5}O are believed to be important intermediates which play a pivotal role in hydrocarbon combustion, particularly with regard to soot formation. Despite their fundamental importance, experimental data on the reaction mechanisms and reactivities of these species are very limited. For C{sub 6}H{sub 5}, most kinetic data except its reactions with NO and NO{sub 2}, were obtained by relative rate measurements. For C{sub 6}H{sub 5}O, the authors have earlier measured its fragmentation reaction producing C{sub 5}H{sub 5} + CO in shock waves. For C{sub 6}H{sub 4}, the only rate constant measured in the gas phase is its recombination rate at room temperature. The authors have proposed to investigate systematically the kinetics and mechanisms of this important class of molecules using two parallel laser diagnostic techniques--laser resonance absorption (LRA) and resonance enhanced multiphoton ionization mass spectrometry (REMPI/MS). In the past two years, study has been focused on the development of a new multipass adsorption technique--the {open_quotes}cavity-ring-down{close_quotes} technique for kinetic applications. The preliminary results of this study appear to be quite good and the sensitivity of the technique is at least comparable to that of the laser-induced fluorescence method.

  20. In-Cylinder Mechanisms of PCI Heat-Release Rate Control by Fuel Reactivity Stratification

    Broader source: Energy.gov [DOE]

    Explores in-cylinder mechanisms by which fuel reactivity stratification via a two fuel system affects premixed charge compression ignition heat release rate to achieve diesel-like efficiency

  1. Influence of calcite on uranium(VI) reactive transport in the groundwaterriver mixing zone

    SciTech Connect (OSTI)

    Ma, Rui; Liu, Chongxuan; Greskowiak, Janek; Prommer, Henning; Zachara, John M.; Zheng, Chunmiao

    2014-01-23

    Calcite is an important mineral that can affect uranyl reactive transport in subsurface sediments. This study investigated the distribution of calcite and its influence on uranyl adsorption and reactive transport in the groundwater-river mixing zone at US Hanford 300A, Washington State. Simulations using a 2D reactive transport model under field-relevant hydrogeochemical conditions revealed a complex distribution of calcite concentration as a result of dynamic groundwater-river interactions. The calcite concentration distribution in turn affected the spatial and temporal changes in aqueous carbonate, calcium, and pH, which subsequently influenced U(VI) mobility and discharge rates into the river. The results implied that calcite distribution and its concentration dynamics is an important consideration for field characterization, monitoring, and reactive transport prediction.

  2. Static reactive power compensators for high-voltage power systems. Final report

    SciTech Connect (OSTI)

    Not Available

    1981-04-01

    A study conducted to summarize the role of static reactive power compensators for high voltage power system applications is described. This information should be useful to the utility system planning engineer in applying static var systems (SVS) to high voltage as (HVAC) systems. The static var system is defined as a form of reactive power compensator. The general need for reactive power compensation in HVAC systems is discussed, and the static var system is compared to other devices utilized to provide reactive power compensation. Examples are presented of applying SVS for specific functions, such as the prevention of voltage collapse. The operating principles of commercially available SVS's are discussed in detail. The perormance and active power loss characteristics of SVS types are compared.

  3. Molten salt extraction of transuranic and reactive fission products from used uranium oxide fuel

    DOE Patents [OSTI]

    Herrmann, Steven Douglas

    2014-05-27

    Used uranium oxide fuel is detoxified by extracting transuranic and reactive fission products into molten salt. By contacting declad and crushed used uranium oxide fuel with a molten halide salt containing a minor fraction of the respective uranium trihalide, transuranic and reactive fission products partition from the fuel to the molten salt phase, while uranium oxide and non-reactive, or noble metal, fission products remain in an insoluble solid phase. The salt is then separated from the fuel via draining and distillation. By this method, the bulk of the decay heat, fission poisoning capacity, and radiotoxicity are removed from the used fuel. The remaining radioactivity from the noble metal fission products in the detoxified fuel is primarily limited to soft beta emitters. The extracted transuranic and reactive fission products are amenable to existing technologies for group uranium/transuranic product recovery and fission product immobilization in engineered waste forms.

  4. Memo to Reactivate a Directive Placed on Hold for DOE - DOE Directives,

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Delegations, and Requirements DOE by Website Administrator application/vnd.openxmlformats-officedocument.wordprocessingml.document icon memo_to_reactivate_directive_on_hold_doe -5.docx - application/vnd.openxmlformats-officedocument.wordprocessingml.document, 15 KB (15629

  5. Memo to Reactivate a Directive Placed on Hold for NNSA - DOE Directives,

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Delegations, and Requirements NNSA by Website Administrator Microsoft Word Document icon memo_to_reactivate_directive_on_hold_nnsa -5 (1).doc - Microsoft Word Document, 25 KB (26112

  6. The evaluation of the Nippon Steel Corporation reactivity and post-reaction-strength test for coke

    SciTech Connect (OSTI)

    Not Available

    1980-12-01

    A systematic investigation was made of the factors influencing the reactivity of coke, including test temperature, coke structural properties, mineral inclusions and additives, and the inert content of the charge.

  7. Demonstration of a Full-core Reactivity Equivalence for FeCrAl...

    Office of Scientific and Technical Information (OSTI)

    Demonstration of a Full-core Reactivity Equivalence for FeCrAl Enhanced Accident Tolerant Fuel in BWRs Citation Details In-Document Search Title: Demonstration of a Full-core ...

  8. Phase II: Performance Evaluation of Permeable Reactive Barriers and Potential for Rejuvenation by Chemical Flushing

    Broader source: Energy.gov [DOE]

    Final ReportPhase II: Performance Evaluation of Permeable Reactive Barriers and Potential for Rejuvenation by Chemical FlushingU. S. Environmental Protection Agency Region 8 SupportJanuary 2004

  9. Assessment of the Economic Potential of Microgrids for Reactive Power Supply

    SciTech Connect (OSTI)

    Appen, Jan von; Marnay, Chris; Stadler, Michael; Momber, Ilan; Klapp, David; Scheven, Alexander von

    2011-05-01

    As power generation from variable distributed energy resources (DER) grows, energy flows in the network are changing, increasing the requirements for ancillary services, including voltage support. With the appropriate power converter, DER can provide ancillary services such as frequency control and voltage support. This paper outlines the economic potential of DERs coordinated in a microgrid to provide reactive power and voltage support at its point of common coupling. The DER Customer Adoption Model assesses the costs of providing reactive power, given local utility rules. Depending on the installed DER, the cost minimizing solution for supplying reactive power locally is chosen. Costs include the variable cost of the additional losses and the investment cost of appropriately over-sizing converters or purchasing capacitors. A case study of a large health care building in San Francisco is used to evaluate different revenue possibilities of creating an incentive for microgrids to provide reactive power.

  10. Photoisomerization and photodissociation dynamics of reactive free radicals

    SciTech Connect (OSTI)

    Bise, Ryan T.

    2000-08-24

    The photofragmentation pathways of chemically reactive free radicals have been examined using the technique of fast beam photofragment translational spectroscopy. Measurements of the photodissociation cross-sections, product branching ratios, product state energy distributions, and angular distributions provide insight into the excited state potential energy surfaces and nonadiabatic processes involved in the dissociation mechanisms. Photodissociation spectroscopy and dynamics of the predissociative {tilde A}{sup 2}A{sub 1} and {tilde B}{sup 2}A{sub 2} states of CH{sub 3}S have been investigated. At all photon energies, CH{sub 3} + S({sup 3}P{sub j}), was the main reaction channel. The translational energy distributions reveal resolved structure corresponding to vibrational excitation of the CH{sub 3} umbrella mode and the S({sup 3}P{sub j}) fine-structure distribution from which the nature of the coupled repulsive surfaces is inferred. Dissociation rates are deduced from the photofragment angular distributions, which depend intimately on the degree of vibrational excitation in the C-S stretch. Nitrogen combustion radicals, NCN, CNN and HNCN have also been studied. For all three radicals, the elimination of molecular nitrogen is the primary reaction channel. Excitation to linear excited triplet and singlet electronic states of the NCN radical generates resolved vibrational structure of the N{sub 2} photofragment. The relatively low fragment rotational excitation suggests dissociation via a symmetric C{sub 2V} transition state. Resolved vibrational structure of the N{sub 2} photofragment is also observed in the photodissociation of the HNCN radical. The fragment vibrational and rotational distributions broaden with increased excitation energy. Simple dissociation models suggest that the HNCN radical isomerizes to a cyclic intermediate (c-HCNN) which then dissociates via a tight cyclic transition state. In contrast to the radicals mentioned above, resolved vibrational structure was not observed for the ICNN radical due to extensive fragment rotational excitation, suggesting that intermediate bent states are strongly coupled along the dissociation pathway. The measurements performed in this Thesis have additionally refined the heats of formation and bond dissociation energies of these radicals and have unambiguously confirmed and added to the known electronic spectroscopy.

  11. Permeability Modification Using a Reactive Alkaline-Soluble Biopolymer

    SciTech Connect (OSTI)

    Snadra L. Fox; X. Xie; K. D. Schaller; E. P. Robertson; G. A. Bala

    2003-10-01

    Polymer injection has been used in reservoirs to alleviate contrasting permeability zones. Current technology relies on the use of cross-linking agents to initiate gelation. The use of biological polymers are advantageous in that they can block high permeability areas, are environmentally friendly, and have potential to form reversible gels without the use of hazardous cross-linkers. Recent efforts at the Idaho National Engineering and Environmental Laboratory (INEEL) have produced a reactive alkaline-soluble biopolymer from Agrobacterium sp. ATCC no. 31749 that gels upon decreasing the pH of the polymeric solution. The focus of this study was to determine the impact an alkaline-soluble biopolymer can have on sandstone permeability. Permeability modification was investigated by injecting solubilized biopolymer into Berea sandstone cores and defining the contribution of pH, salt, temperature, and Schuricht crude oil on biopolymer gelation. The biopolymer was soluble in KOH at a pH greater than 11.4 and gelled when the pH dropped below 10.8. The Berea sandstone core buffered the biopolymer solution, decreasing the pH sufficiently to form a gel, which subsequently decreased the permeability. The effluent pH of the control cores injected with 0.01 {und M} KOH (pH 12.0) and 0.10{und M} KOH (pH 13.0) decreased to 10.6 and 12.7, respectively. The permeability of the sandstone core injected with biopolymer was decreased to greater than 95% of the original permeability at 25 C in the presence of 2% NaCl, and Schuricht crude oil; however, the permeability increased when the temperature of the core was increased to 60 C. Residual resistance factors as high as 792 were seen in Berea cores treated with biopolymer. The buffering capacity of sandstone has been demonstrated to reduce the pH of a biopolymer solution sufficiently to cause the polymer to form a stable in-situ gel. This finding could potentially lead to alternate technology for permeability modification, thus extending the life of a reservoir and preventing premature abandonment.

  12. Improved etch resistance of ZEP 520A in reactive ion etching through heat

    Office of Scientific and Technical Information (OSTI)

    and ultraviolet light treatment. (Journal Article) | SciTech Connect Improved etch resistance of ZEP 520A in reactive ion etching through heat and ultraviolet light treatment. Citation Details In-Document Search Title: Improved etch resistance of ZEP 520A in reactive ion etching through heat and ultraviolet light treatment. The authors have developed a treatment process to improve the etch resistance of an electron beam lithography resist (ZEP 520A) to allow direct pattern transfer from the

  13. Long-Term Stewardship of Mixed Wastes: Passive Reactive Barriers for

    Office of Scientific and Technical Information (OSTI)

    Simultaneous In Situ Remediation of Chlorinated Solvent, Heavy Metal, and Radionuclide Contaminants (Technical Report) | SciTech Connect Long-Term Stewardship of Mixed Wastes: Passive Reactive Barriers for Simultaneous In Situ Remediation of Chlorinated Solvent, Heavy Metal, and Radionuclide Contaminants Citation Details In-Document Search Title: Long-Term Stewardship of Mixed Wastes: Passive Reactive Barriers for Simultaneous In Situ Remediation of Chlorinated Solvent, Heavy Metal, and

  14. Long-term Stewardship of Mixed Wastes: Passive Reactive Barriers for

    Office of Scientific and Technical Information (OSTI)

    Simultaneous In Situ Remediation of Chlorinated Solvent, Heavy Metal and Radioactive (Technical Report) | SciTech Connect Long-term Stewardship of Mixed Wastes: Passive Reactive Barriers for Simultaneous In Situ Remediation of Chlorinated Solvent, Heavy Metal and Radioactive Citation Details In-Document Search Title: Long-term Stewardship of Mixed Wastes: Passive Reactive Barriers for Simultaneous In Situ Remediation of Chlorinated Solvent, Heavy Metal and Radioactive This project report

  15. Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U 2 O 7

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | DOE PAGES Published Article: Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U 2 O 7 « Prev Next » Title: Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U 2 O 7 Authors: Odoh, Samuel O. ; Shamblin, Jacob ; Colla, Christopher A. ; Hickam, Sarah ; Lobeck, Haylie L. ; Lopez, Rachel A. K. ; Olds, Travis ; Szymanowski, Jennifer E. S. ; Sigmon, Ginger E. ; Neuefeind, Joerg ; Casey, William H. ; Lang, Maik ; Gagliardi, Laura ; Burns, Peter C.

  16. Double Shock Experiments and Reactive Flow Modeling of High Pressure LX-17

    Office of Scientific and Technical Information (OSTI)

    Detonation Reaction Product States (Conference) | SciTech Connect Double Shock Experiments and Reactive Flow Modeling of High Pressure LX-17 Detonation Reaction Product States Citation Details In-Document Search Title: Double Shock Experiments and Reactive Flow Modeling of High Pressure LX-17 Detonation Reaction Product States Authors: Vandersall, K S ; Garcia, F ; Fried, L E ; Tarver, C M Publication Date: 2014-06-24 OSTI Identifier: 1169870 Report Number(s): LLNL-CONF-656252

  17. Reactive Dehydration technology for Production of Fuels and Chemicals from Biomass

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Dr. James R. Kittrell, KSE, Inc. Dr. Carl R. Dupre, KSE, Inc. Dr. Michael F. Malone (Subcontractor) U.S. DOE Advanced Manufacturing Office Peer Review Meeting Washington, D.C. May 6-7, 2014 This presentation does not contain any proprietary, confidential, or otherwise restricted information. 2 Project Objective Commercialize a novel reactive distillation technology using the iCARD platform (Intensified Catalytic and Reactive Distillation) for compact, inexpensive production of biomass-based

  18. Three-Dimensional Modeling of the Reactive Transport of CO2 and Its Impact

    Office of Scientific and Technical Information (OSTI)

    on Geomechanical Properties of Reservoir Rocks and Seals (Journal Article) | SciTech Connect Three-Dimensional Modeling of the Reactive Transport of CO2 and Its Impact on Geomechanical Properties of Reservoir Rocks and Seals Citation Details In-Document Search Title: Three-Dimensional Modeling of the Reactive Transport of CO2 and Its Impact on Geomechanical Properties of Reservoir Rocks and Seals This article develops a novel multiscale modeling approach to analyze CO2 reservoirs using

  19. Modelling of multi-ion-beam reactive cosputtering for metal oxide thin films

    SciTech Connect (OSTI)

    Xiao, D.Q.; Zhu, J.G.; Qian, Z.H.; Peng, W.B.; Wei, L.F.; Li, Z.S.

    1995-12-31

    Very recently a new technique named multi-ion-beam reactive cosputtering (MIBRECS) was developed for preparing multi-component metal oxide thin films. Epitaxial or highly oriented (Pb, La) TiO{sub 3} thin films sputtered from pure metals of lead, titanium and lathanium were deposited by using this technique. In order to consummate the technique and to study the mechanism of reactive cosputtering, a general model of multi-ion-beam reactive cosputtering was proposed for the first time based on the well-known gas kinetics under stable sputtering circumstances, and a computer numerical simulation of the model was carried out with the parameters adopted in the experiments. The relationships among the sputtering ratios of the targets, and the coverage ratios of simple substances and oxides of the target metals on substrate surface with the total reactive gas flux and the densities of the sputtering ion beam were obtained respectively, and the hysteresis effect of the characteristic of reactive sputtering and the interactions during multi-ion-beam reactive cosputtering processes were also obtained. The numerical simulation results are at least qualitatively in agreement with the experiments.

  20. Application of a data assimilation method via an ensemble Kalman filter to reactive urea hydrolysis transport modeling

    SciTech Connect (OSTI)

    Juxiu Tong; Bill X. Hu; Hai Huang; Luanjin Guo; Jinzhong Yang

    2014-03-01

    With growing importance of water resources in the world, remediations of anthropogenic contaminations due to reactive solute transport become even more important. A good understanding of reactive rate parameters such as kinetic parameters is the key to accurately predicting reactive solute transport processes and designing corresponding remediation schemes. For modeling reactive solute transport, it is very difficult to estimate chemical reaction rate parameters due to complex processes of chemical reactions and limited available data. To find a method to get the reactive rate parameters for the reactive urea hydrolysis transport modeling and obtain more accurate prediction for the chemical concentrations, we developed a data assimilation method based on an ensemble Kalman filter (EnKF) method to calibrate reactive rate parameters for modeling urea hydrolysis transport in a synthetic one-dimensional column at laboratory scale and to update modeling prediction. We applied a constrained EnKF method to pose constraints to the updated reactive rate parameters and the predicted solute concentrations based on their physical meanings after the data assimilation calibration. From the study results we concluded that we could efficiently improve the chemical reactive rate parameters with the data assimilation method via the EnKF, and at the same time we could improve solute concentration prediction. The more data we assimilated, the more accurate the reactive rate parameters and concentration prediction. The filter divergence problem was also solved in this study.

  1. Reactive power interconnection requirements for PV and wind plants : recommendations to NERC.

    SciTech Connect (OSTI)

    McDowell, Jason; Walling, Reigh; Peter, William; Von Engeln, Edi; Seymour, Eric; Nelson, Robert; Casey, Leo; Ellis, Abraham; Barker, Chris.

    2012-02-01

    Voltage on the North American bulk system is normally regulated by synchronous generators, which typically are provided with voltage schedules by transmission system operators. In the past, variable generation plants were considered very small relative to conventional generating units, and were characteristically either induction generator (wind) or line-commutated inverters (photovoltaic) that have no inherent voltage regulation capability. However, the growing level of penetration of non-traditional renewable generation - especially wind and solar - has led to the need for renewable generation to contribute more significantly to power system voltage control and reactive power capacity. Modern wind-turbine generators, and increasingly PV inverters as well, have considerable dynamic reactive power capability, which can be further enhanced with other reactive support equipment at the plant level to meet interconnection requirements. This report contains a set of recommendations to the North-America Electricity Reliability Corporation (NERC) as part of Task 1-3 (interconnection requirements) of the Integration of Variable Generation Task Force (IVGTF) work plan. The report discusses reactive capability of different generator technologies, reviews existing reactive power standards, and provides specific recommendations to improve existing interconnection standards.

  2. Rudimentary, low tech incinerators as a means to produce reactive pozzolan out of sugar cane straw

    SciTech Connect (OSTI)

    Martirena, Fernando . E-mail: f.martirena@enet.cu; Middendorf, Bernhard; Day, Robert L.; Gehrke, Matthias; Roque, Pablo; Martinez, Lesday; Betancourt, Sergio

    2006-06-15

    The ashes of agricultural wastes from the processing of sugar cane are recognized as having pozzolanic properties. Burning of these wastes under controlled conditions, e.g. temperature and residence time results in significant improvement in reactivity. There are many reports of low-tech incinerators that have been successfully used to produce reactive rice husk ash in Asia. The paper presents the results of the evaluation of a rudimentary incinerator where sugar cane straw is burnt in order to obtain a reactive ash. The incinerator is designed and constructed according to state-of-the-art recommendations for this kind of device. Various burning trials were performed in order to obtain ash for the experiment. X-ray diffraction analysis performed on powdered ash shows significant presence of amorphous (glassy) material. Lime-pozzolana pastes were prepared. The pastes were subjected to X-ray diffraction, thermo-gravimetric analysis, chemical titration, and SEM observation, as a means to examine the pozzolanicity of the ash via the progress with time of calcium hydroxide consumption, and changes in the pore size distribution and strength. Calcium silicate hydrate phases are the main reaction product of the pozzolanic reaction. The long residence time of the ash in the burning chamber seems to be the reason for the fairly low reactivity of the ash; the reactivity of the ash was not significantly improved in comparison with that of the ash burnt in uncontrolled conditions in the open air.

  3. Porous desulfurization sorbent pellets containing a reactive metal oxide and an inert zirconium compound

    SciTech Connect (OSTI)

    Gardner, Todd H.; Gasper-Galvin, Lee D.

    1996-12-01

    Sorbent pellets for removing hydrogen sulfide from coal gas are prepared by combining a reactive oxide, in particular zinc oxide, with a zirconium compound such as an oxide, silicate, or aluminate of zirconium, and an inorganic binder and pelletizing and calcining the mixture. Alternately, the zinc oxide may be replaced by copper oxide or a combination of copper, molybdenum, and manganese oxides. The pellet components may be mixed in dry form, moistened to produce a paste, and converted to pellets by forming an aqueous slurry of the components and spray drying the slurry, or the reactive oxide may be formed on existing zirconium-containing catalyst-carrier pellets by infusing a solution of a salt of the active metal onto the existing pellets and firing at a high temperature to produce the oxide. Pellets made according to this invention show a high reactivity with hydrogen sulfide and durability such as to be useful over repeated cycles of sorption and regeneration.

  4. Pore scale modeling of reactive transport involved in geologic CO2 sequestration

    SciTech Connect (OSTI)

    Kang, Qinjin; Lichtner, Peter C; Viswanathan, Hari S; Abdel-fattah, Amr I

    2009-01-01

    We apply a multi-component reactive transport lattice Boltzmann model developed in previolls studies to modeling the injection of a C02 saturated brine into various porous media structures at temperature T=25 and 80 C. The porous media are originally consisted of calcite. A chemical system consisting of Na+, Ca2+, Mg2+, H+, CO2(aq), and CI-is considered. The fluid flow, advection and diHusion of aqueous species, homogeneous reactions occurring in the bulk fluid, as weB as the dissolution of calcite and precipitation of dolomite are simulated at the pore scale. The effects of porous media structure on reactive transport are investigated. The results are compared with continuum scale modeling and the agreement and discrepancy are discussed. This work may shed some light on the fundamental physics occurring at the pore scale for reactive transport involved in geologic C02 sequestration.

  5. Chemical reactivity of CVC and CVD SiC with UO2 at high temperatures

    SciTech Connect (OSTI)

    Silva, Chinthaka M; Katoh, Yutai; Voit, Stewart L; Snead, Lance Lewis

    2015-01-01

    Two types of silicon carbide (SiC) synthesized using two different vapor deposition processes were embedded in UO2 pellets and evaluated for their potential chemical reaction with UO2. While minor reactivity between chemical-vapor-composited (CVC) SiC and UO2 was observed at comparatively low temperatures of 1100 and 1300 C, chemical-vapor-deposited (CVD) SiC did not show any such reactivity, according to microstructural investigations. However, both CVD and CVC SiCs showed some reaction with UO2 at a higher temperature (1500 C). Elemental maps supported by phase maps obtained using electron backscatter diffraction indicated that CVC SiC was more reactive than CVD SiC at 1500 C. Furthermore, this investigation indicated the formation of uranium carbides and uranium silicide chemical phases such as UC, USi2, and U3Si2 as a result of SiC reaction with UO2.

  6. Methods and apparatuses for reagent delivery, reactive barrier formation, and pest control

    DOE Patents [OSTI]

    Gilmore, Tyler [Pasco, WA; Kaplan, Daniel I [Aiken, SC; Last, George [Richland, WA

    2002-07-09

    A reagent delivery method includes positioning reagent delivery tubes in contact with soil. The tubes can include a wall that is permeable to a soil-modifying reagent. The method further includes supplying the reagent in the tubes, diffusing the reagent through the permeable wall and into the soil, and chemically modifying a selected component of the soil using the reagent. The tubes can be in subsurface contact with soil, including groundwater, and can be placed with directional drilling equipment independent of groundwater well casings. The soil-modifying reagent includes a variety of gases, liquids, colloids, and adsorbents that may be reactive or non-reactive with soil components. The method may be used inter alia to form reactive barriers, control pests, and enhance soil nutrients for microbes and plants.

  7. Impact of California Phase 2 reformulated gasoline on atmospheric reactivity of exhaust and evaporative emissions

    SciTech Connect (OSTI)

    Kirchstetter, T.W.; Singer, B.C.; Harley, R.A.; Kendall, G.R.; Traverse, M.

    1997-12-31

    Phase 2 of California`s reformulated gasoline (RFG) program took effect statewide in the first half of 1996. Changes to gasoline composition required by Phase 2 specifications included: lower vapor pressure; lower olefin, aromatic, benzene, and sulfur content; lower T50 and T90; and a minimum oxygen content. In this paper, impacts of Phase 2 RFG on the atmospheric reactivity of motor vehicle exhaust and evaporative emissions are described. Volatile organic compounds in motor vehicle exhaust were measured at the Caldecott tunnel in summer 1995 and 1996. Aggregate emissions of greater than 8000 vehicles were measured each day. Regular and premium grade gasoline samples were collected from service stations in Berkeley concurrently with tunnel measurements both summers. Liquid gasoline samples and their headspace vapors were analyzed to determine detailed chemical composition. Normalized reactivity was calculated for exhaust and evaporative emissions by applying maximum incremental reactivity values to the detailed speciation profiles. Results indicate that the composition of gasoline in 1996 differed markedly from that of 1995. Changes in liquid gasoline composition led to corresponding changes in the speciation of vehicle exhaust and of gasoline headspace vapors. Benzene concentration in liquid gasoline decreased from 2.0 to 0.6 wt%, which contributed to a 70 and 37% reduction in benzene weight fraction in headspace vapors and vehicle exhaust, respectively. Addition of MTBE and reduction of olefins and aromatics in gasoline led to significant reductions in the atmospheric reactivity of unburned gasoline and gasoline headspace vapors. The normalized reactivity of liquid gasoline and headspace vapors decreased by 23 and 19%, respectively, between 1995 and 1996. The normalized reactivity of non-methane organic compounds in vehicle exhaust decreased by about 8%, but the uncertainty in this change was large.

  8. Advancing reactive tracer methods for measuring thermal evolution in CO2-and water-based geothermal reservoirs

    Broader source: Energy.gov [DOE]

    DOE Geothermal Peer Review 2010 - Presentation. This project aims to develop reactive tracer method for monitoring thermal drawdown in enhanced geothermal systems.

  9. WSi2/Si Multilayer Sectioning by Reactive Ion Etching for Multilayer Laue Lens Fabrication

    SciTech Connect (OSTI)

    Bouet, N.; Conley, R.; Biancarosaa, J.; Divanc, R.; Macrander, A. T.

    2010-08-01

    SPIE Conference paper/talk presentation: Introduction: Reactive ion etching (RIE) has been employed in a wide range of fields such as semiconductor fabrication, MEMS (microelectromechanical systems), and refractive x-ray optics with a large investment put towards the development of deep RIE. Due to the intrinsic differing chemistries related to reactivity, ion bombardment, and passivation of materials, the development of recipes for new materials or material systems can require intense effort and resources. For silicon in particular, methods have been developed to provide reliable anisotropic profiles with good dimensional control and high aspect ratios1,2,3, high etch rates, and excellent material to mask etch selectivity...

  10. Demonstration of a Full-core Reactivity Equivalence for FeCrAl Enhanced

    Office of Scientific and Technical Information (OSTI)

    Accident Tolerant Fuel in BWRs (Conference) | SciTech Connect Demonstration of a Full-core Reactivity Equivalence for FeCrAl Enhanced Accident Tolerant Fuel in BWRs Citation Details In-Document Search Title: Demonstration of a Full-core Reactivity Equivalence for FeCrAl Enhanced Accident Tolerant Fuel in BWRs Authors: George, Nathan M [1] ; Powers, Jeffrey J [1] ; Maldonado, G Ivan [1] ; Worrall, Andrew [1] ; Terrani, Kurt A [1] + Show Author Affiliations ORNL Publication Date: 2015-01-01

  11. Development of a Full-core Reactivity Equivalence for FeCrAl Enhanced

    Office of Scientific and Technical Information (OSTI)

    Accident Tolerant Fuel in BWRs (Conference) | SciTech Connect Development of a Full-core Reactivity Equivalence for FeCrAl Enhanced Accident Tolerant Fuel in BWRs Citation Details In-Document Search Title: Development of a Full-core Reactivity Equivalence for FeCrAl Enhanced Accident Tolerant Fuel in BWRs Authors: George, Nathan M [1] ; Powers, Jeffrey J [1] ; Maldonado, G Ivan [1] ; Worrall, Andrew [1] ; Terrani, Kurt A [1] + Show Author Affiliations ORNL Publication Date: 2015-01-01 OSTI

  12. Nanopore reactive adsorbents for the high-efficiency removal of waste species

    DOE Patents [OSTI]

    Yang, Arthur Jing-Min; Zhang, Yuehua

    2005-01-04

    A nanoporous reactive adsorbent incorporates a relatively small number of relatively larger reactant, e.g., metal, enzyme, etc., particles (10) forming a discontinuous or continuous phase interspersed among and surrounded by a continuous phase of smaller adsorbent particles (12) and connected interstitial pores (14) therebetween. The reactive adsorbent can effectively remove inorganic or organic impurities in a liquid by causing the liquid to flow through the adsorbent. For example, silver ions may be adsorbed by the adsorbent particles (12) and reduced to metallic silver by reducing metal, such as ions, as the reactant particles (10). The column can be regenerated by backwashing with the liquid effluent containing, for example, acetic acid.

  13. Sub-picosecond IR study of the reactive intermediate in an alkane C-H bond

    Office of Scientific and Technical Information (OSTI)

    activation reaction by CpRh(CO)2 (Journal Article) | SciTech Connect Sub-picosecond IR study of the reactive intermediate in an alkane C-H bond activation reaction by CpRh(CO)2 Citation Details In-Document Search Title: Sub-picosecond IR study of the reactive intermediate in an alkane C-H bond activation reaction by CpRh(CO)2 No abstract prepared. Authors: Asbury, John B. ; Ghosh, Hirendra N. ; Yeston, Jake S. ; Bergman, Robert G. ; Lian, Tianquan Publication Date: 1998-03-16 OSTI

  14. Image plate characterization and absolute calibration to low kilo-electron-volt electrons

    SciTech Connect (OSTI)

    Busold, S.; Philipp, K.; Otten, A.; Roth, M.

    2014-11-15

    We report on the characterization of an image plate and its absolute calibration to electrons in the low keV energy range (130 keV). In our case, an Agfa MD4.0 without protection layer was used in combination with a Fuji FLA7000 scanner. The calibration data are compared to other published data and a consistent picture of the sensitivity of image plates to electrons is obtained, which suggests a validity of the obtained calibration up to 100 keV.

  15. Computer simulation of dislocation dechanneling in bent crystals at tera-electron-volt energies

    SciTech Connect (OSTI)

    Biryukov, V.

    1995-08-01

    The dislocation dechanneling of protons in the high-GeV and TeV energy ranges in long curved crystals has been investigated by means of computer simulation. The prospects for multi-TeV applications of bent crystals are discussed.

  16. Scalable Distributed Automation System: Scalable Real-time Decentralized Volt/VAR Control

    SciTech Connect (OSTI)

    2012-03-01

    GENI Project: Caltech is developing a distributed automation system that allows distributed generators—solar panels, wind farms, thermal co-generation systems—to effectively manage their own power. To date, the main stumbling block for distributed automation systems has been the inability to develop software that can handle more than 100,000 distributed generators and be implemented in real time. Caltech’s software could allow millions of generators to self-manage through local sensing, computation, and communication. Taken together, localized algorithms can support certain global objectives, such as maintaining the balance of energy supply and demand, regulating voltage and frequency, and minimizing cost. An automated, grid-wide power control system would ease the integration of renewable energy sources like solar power into the grid by quickly transmitting power when it is created, eliminating the energy loss associated with the lack of renewable energy storage capacity of the grid.

  17. USABC Development of 12 Volt Battery for Start-Stop Application: Preprint

    SciTech Connect (OSTI)

    Tataria, H.; Gross, O.; Bae, C.; Cunningham, B.; Barnes, J. A.; Deppe, J.; Neubauer, J.

    2015-02-01

    Global automakers are accelerating the development of fuel efficient vehicles, as a part of meeting regional regulatory CO2 emissions requirements. The micro hybrid vehicles with auto start-stop functionality are considered economical solutions for the stringent European regulations. Flooded lead acid batteries were initially considered the most economical solution for idle-stop systems. However, the dynamic charge acceptance (DCA) at lower state-of-charge (SOC) was limiting the life of the batteries. While improved lead-acid batteries with AGM and VRLA features have improved battery longevity, they do not last the life of the vehicle. The United States Advanced Battery Consortium (or USABC, a consortium of GM, Ford, and Chrysler) analyzed energy storage needs for a micro hybrid automobile with start-stop capability, and with a single power source. USABC has analyzed the start-stop behaviors of many drivers and has developed the requirements for the start-stop batteries (Table 3). The testing procedures to validate the performance and longevity were standardized and published. The guideline for the cost estimates calculations have also been provided, in order to determine the value of the newly developed modules. The analysis effort resulted in a set of requirements which will help the battery manufacturers to develop a module to meet the automotive Original Equipment Manufacturers (OEM) micro hybrid vehicle requirements. Battery developers were invited to submit development proposals and two proposals were selected for 50% cost share with USABC/DOE.

  18. Data Analysis and Reporting of the 150 Chevrolet Volt ARRA Demonstration Fleet

    SciTech Connect (OSTI)

    Richard "Barney" Carlson

    2014-07-01

    This is the final report for the GM Vehicle Demo analysis and reporting. I'd like it to be posted to the AVTA website. It contains no new information than what is in Quarterly reports that were previously approved by GM.

  19. ADVANCING REACTIVE TRACER METHODS FOR MONITORING THERMAL DRAWDOWN IN GEOTHERMAL ENHANCED GEOTHERMAL RESERVOIRS

    SciTech Connect (OSTI)

    Mitchell A. Plummer; Carl D. Palmer; Earl D. Mattson; George D. Redden; Laurence C. Hull

    2010-10-01

    Reactive tracers have long been considered a possible means of measuring thermal drawdown in a geothermal system, before significant cooling occurs at the extraction well. Here, we examine the sensitivity of the proposed method to evaluate reservoir cooling and demonstrate that while the sensitivity of the method as generally proposed is low, it may be practical under certain conditions.

  20. Uranium transport in a crushed granodiorite: Experiments and reactive transport modeling

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dittrich, T. M.; Reimus, P. W.

    2015-02-12

    The primary objective of this study was to develop and demonstrate an experimental method to refine and better parameterize process models for reactive contaminant transport in aqueous subsurface environments and to reduce conservatism in such models without attempting to fully describe the geochemical system.

  1. Control rod calibration and reactivity effects at the IPEN/MB-01 reactor

    SciTech Connect (OSTI)

    Pinto, Letcia Negro; Gonnelli, Eduardo; Santos, Adimir dos

    2014-11-11

    Researches that aim to improve the performance of neutron transport codes and quality of nuclear cross section databases are very important to increase the accuracy of simulations and the quality of the analysis and prediction of phenomena in the nuclear field. In this context, relevant experimental data such as reactivity worth measurements are needed. Control rods may be made of several neutron absorbing materials that are used to adjust the reactivity of the core. For the reactor operation, these experimental data are also extremely important: with them it is possible to estimate the reactivity worth by the movement of the control rod, understand the reactor response at each rod position and to operate the reactor safely. This work presents a temperature correction approach for the control rod calibration problem. It is shown the control rod calibration data of the IPEN/MB-01 reactor, the integral and differential reactivity curves and a theoretical analysis, performed by the MCNP-5 reactor physics code, developed and maintained by Los Alamos National Laboratory, using the ENDF/B-VII.0 nuclear data library.

  2. Reactive barrier technologies for treatment of contaminated groundwater at Rocky Flats

    SciTech Connect (OSTI)

    Marozas, D.C.; Bujewski, G.E.; Castaneda, N.

    1997-12-31

    The U.S. Department of Energy (DOE) Office of Science and Technology Subsurface Contaminants Focus Area is supporting the investigation of reactive barrier technologies to mitigate the risks associated with mixed organic/radioactive waste at several DOE sites. Groundwater from a small contaminated plume at the Rocky Flats Environmental Technology Site (RFETS) is being used to evaluate passive reactive material treatment. Permeable reactive barriers which intercept contaminants and destroy the VOC component while containing radionuclides are attractive for a number of reasons relating to public and regulatory acceptance. In situ treatment keeps contaminants away from the earth`s surface, there is no above-ground treatment equipment that could expose workers and the public and operational costs are expected to be lower than currently used technologies. This paper will present results from preliminary site characterization and in-field small-scale column testing of reactive materials at RFETS. Successful demonstration is expected to lead to full-scale implementation of the technology at several DOE sites, including Rocky Flats.

  3. Reactivity Controlled Compression Ignition (RCCI) Combustion on a Multi-Cylinder Light-Duty Diesel Engine

    SciTech Connect (OSTI)

    Curran, Scott; Hanson, Reed M; Wagner, Robert M

    2012-01-01

    Reactivity controlled compression ignition is a low-temperature combustion technique that has been shown, both in computational fluid dynamics modeling and single-cylinder experiments, to obtain diesel-like efficiency or better with ultra-low nitrogen oxide and soot emissions, while operating primarily on gasoline-like fuels. This paper investigates reactivity controlled compression ignition operation on a four-cylinder light-duty diesel engine with production-viable hardware using conventional gasoline and diesel fuel. Experimental results are presented over a wide speed and load range using a systematic approach for achieving successful steady-state reactivity controlled compression ignition combustion. The results demonstrated diesel-like efficiency or better over the operating range explored with low engine-out nitrogen oxide and soot emissions. A peak brake thermal efficiency of 39.0% was demonstrated for 2600 r/min and 6.9 bar brake mean effective pressure with nitrogen oxide emissions reduced by an order of magnitude compared to conventional diesel combustion operation. Reactivity controlled compression ignition emissions and efficiency results are compared to conventional diesel combustion operation on the same engine.

  4. Gas chromatograph-mass spectrometer (GC/MS) system for quantitative analysis of reactive chemical compounds

    DOE Patents [OSTI]

    Grindstaff, Quirinus G.

    1992-01-01

    Described is a new gas chromatograph-mass spectrometer (GC/MS) system and method for quantitative analysis of reactive chemical compounds. All components of such a GC/MS system external to the oven of the gas chromatograph are programmably temperature controlled to operate at a volatilization temperature specific to the compound(s) sought to be separated and measured.

  5. EV/PHEV Bidirectional Charger Assessment for V2G Reactive Power Operation

    SciTech Connect (OSTI)

    Kisacikoglu, Mithat C; Ozpineci, Burak; Tolbert, Leon M

    2013-01-01

    This paper presents a summary of the available single-phase ac-dc topologies used for EV/PHEV, level-1 and -2 on-board charging and for providing reactive power support to the utility grid. It presents the design motives of single-phase on-board chargers in detail and makes a classification of the chargers based on their future vehicle-to-grid usage. The pros and cons of each different ac-dc topology are discussed to shed light on their suitability for reactive power support. This paper also presents and analyzes the differences between charging-only operation and capacitive reactive power operation that results in increased demand from the dc-link capacitor (more charge/discharge cycles and increased second harmonic ripple current). Moreover, battery state of charge is spared from losses during reactive power operation, but converter output power must be limited below its rated power rating to have the same stress on the dc-link capacitor.

  6. STOMP-ECKEChem: An Engineering Perspective on Reactive Transport in Geologic Media

    SciTech Connect (OSTI)

    White, Mark D.; Fang, Yilin

    2012-04-04

    ECKEChem (Equilibrium, Conservation, Kinetic Equation Chemistry) is a reactive transport module for the STOMP suite of multifluid subsurface flow and transport simulators that was developed from an engineering perspective. STOMP comprises a suite of operational modes that are distinguished by the solved coupled conservation equations with capabilities for a variety of subsurface applications (e.g., environmental remediation and stewardship, geologic sequestration of greenhouse gases, gas hydrate production, and oil shale production). The ECKEChem module was designed to provide integrated reactive transport capabilities across the suite of STOMP simulator operational modes. The initial application for the ECKEChem module was in the simulation of the mineralization reactions that occurred with the injection of supercritical carbon dioxide into deep Columbia River basalt formations, where it was implemented in the STOMP-CO2 simulator. The STOMP-ECKEChem solution approach to modeling reactive transport in multifluid geologic media is founded on an engineering perspective: (1) sequential non-iterative coupling between the flow and reactive transport is sufficient, (2) reactive transport can be modeled by operator splitting with local geochemistry and global transport, (3) geochemistry can be expressed as a system of coupled nonlinear equilibrium, conservation and kinetic equations, (4) a limited number of kinetic equation forms are used in geochemical practice. This chapter describes the conceptual approach to converting a geochemical reaction network into a series of equilibrium, conservation and kinetic equations, the implementation of ECKEChem in STOMP, the numerical solution approach, and a demonstration of the simulator on a complex application involving desorption of uranium from contaminated field-textured sediments.

  7. Overview on backfill materials and permeable reactive barriers for nuclear waste disposal facilities.

    SciTech Connect (OSTI)

    Moore, Robert Charles; Hasan, Ahmed Ali Mohamed; Holt, Kathleen Caroline; Hasan, Mahmoud A.

    2003-10-01

    A great deal of money and effort has been spent on environmental restoration during the past several decades. Significant progress has been made on improving air quality, cleaning up and preventing leaching from dumps and landfills, and improving surface water quality. However, significant challenges still exist in all of these areas. Among the more difficult and expensive environmental problems, and often the primary factor limiting closure of contaminated sites following surface restoration, is contamination of ground water. The most common technology used for remediating ground water is surface treatment where the water is pumped to the surface, treated and pumped back into the ground or released at a nearby river or lake. Although still useful for certain remediation scenarios, the limitations of pump-and-treat technologies have recently been recognized, along with the need for innovative solutions to ground-water contamination. Even with the current challenges we face there is a strong need to create geological repository systems for dispose of radioactive wastes containing long-lived radionuclides. The potential contamination of groundwater is a major factor in selection of a radioactive waste disposal site, design of the facility, future scenarios such as human intrusion into the repository and possible need for retrieving the radioactive material, and the use of backfills designed to keep the radionuclides immobile. One of the most promising technologies for remediation of contaminated sites and design of radioactive waste repositories is the use of permeable reactive barriers (PRBs). PRBs are constructed of reactive material(s) to intercept and remove the radionuclides from the water and decontaminate the plumes in situ. The concept of PRBs is relatively simple. The reactive material(s) is placed in the subsurface between the waste or contaminated area and the groundwater. Reactive materials used thus far in practice and research include zero valent iron, hydroxyapatite, magnesium oxide, and others. As the contaminant moves through the reactive material, the contaminant is either sorbed by the reactive material or chemically reacts with the material to form a less harmful substance. Because of the high risk associated with failure of a geological repository for nuclear waste, most nations favor a near-field multibarrier engineered system using backfill materials to prevent release of radionuclides into the surrounding groundwater.

  8. Evaluation of a permeable reactive barrier technology for use at Rocky Flats Environmental Technology Site (RFETS)

    SciTech Connect (OSTI)

    DWYER,BRIAN P.

    2000-01-01

    Three reactive materials were evaluated at laboratory scale to identify the optimum treatment reagent for use in a Permeable Reactive Barrier Treatment System at Rocky Flats Environmental Technology Site (RFETS). The contaminants of concern (COCS) are uranium, TCE, PCE, carbon tetrachloride, americium, and vinyl chloride. The three reactive media evaluated included high carbon steel iron filings, an iron-silica alloy in the form of a foam aggregate, and a peculiar humic acid based sorbent (Humasorb from Arctech) mixed with sand. Each material was tested in the laboratory at column scale using simulated site water. All three materials showed promise for the 903 Mound Site however, the iron filings were determined to be the least expensive media. In order to validate the laboratory results, the iron filings were further tested at a pilot scale (field columns) using actual site water. Pilot test results were similar to laboratory results; consequently, the iron filings were chosen for the fill-scale demonstration of the reactive barrier technology. Additional design parameters including saturated hydraulic conductivity, treatment residence time, and head loss across the media were also determined and provided to the design team in support of the final design. The final design was completed by the Corps of Engineers in 1997 and the system was constructed in the summer of 1998. The treatment system began fill operation in December, 1998 and despite a few problems has been operational since. Results to date are consistent with the lab and pilot scale findings, i.e., complete removal of the contaminants of concern (COCs) prior to discharge to meet RFETS cleanup requirements. Furthermore, it is fair to say at this point in time that laboratory developed design parameters for the reactive barrier technology are sufficient for fuel scale design; however,the treatment system longevity and the long-term fate of the contaminants are questions that remain unanswered. This project along with others such as the Durango, CO and Monticello, UT reactive barriers will provide the data to determine the long-term effectiveness and return on investment (ROI) for this technology for comparison to the baseline pump and treat.

  9. A Preliminary Analysis of the Economics of Using Distributed Energy as a Source of Reactive Power Supply

    SciTech Connect (OSTI)

    Li, Fangxing; Kueck, John D; Rizy, D Tom; King, Thomas F

    2006-04-01

    A major blackout affecting 50 million people in the Northeast United States, where insufficient reactive power supply was an issue, and an increased number of filings made to the Federal Energy Regulatory Commission by generators for reactive power has led to a closer look at reactive power supply and compensation. The Northeastern Massachusetts region is one such area where there is an insufficiency in reactive power compensation. Distributed energy due to its close proximity to loads seems to be a viable option for solving any present or future reactive power shortage problems. Industry experts believe that supplying reactive power from synchronized distributed energy sources can be 2 to 3 times more effective than providing reactive support in bulk from longer distances at the transmission or generation level. Several technology options are available to supply reactive power from distributed energy sources such as small generators, synchronous condensers, fuel cells or microturbines. In addition, simple payback analysis indicates that investments in DG to provide reactive power can be recouped in less than 5 years when capacity payments for providing reactive power are larger than $5,000/kVAR and the DG capital and installation costs are lower than $30/kVAR. However, the current institutional arrangements for reactive power compensation present a significant barrier to wider adoption of distributed energy as a source of reactive power. Furthermore, there is a significant difference between how generators and transmission owners/providers are compensated for reactive power supplied. The situation for distributed energy sources is even more difficult, as there are no arrangements to compensate independent DE owners interested in supplying reactive power to the grid other than those for very large IPPs. There are comparable functionality barriers as well, as these smaller devices do not have the control and communications requirements necessary for automatic operation in response to local or system operators. There are no known distributed energy asset owners currently receiving compensation for reactive power supply or capability. However, there are some cases where small generators on the generation and transmission side of electricity supply have been tested and have installed the capability to be dispatched for reactive power support. Several concerns need to be met for distributed energy to become widely integrated as a reactive power resource. The overall costs of retrofitting distributed energy devices to absorb or produce reactive power need to be reduced. There needs to be a mechanism in place for ISOs/RTOs to procure reactive power from the customer side of the meter where distributed energy resides. Novel compensation methods should be introduced to encourage the dispatch of dynamic resources close to areas with critical voltage issues. The next phase of this research will investigate in detail how different options of reactive power producing DE can compare both economically and functionally with shunt capacitor banks. Shunt capacitor banks, which are typically used for compensating reactive power consumption of loads on distribution systems, are very commonly used because they are very cost effective in terms of capital costs. However, capacitor banks can require extensive maintenance especially due to their exposure to lightning at the top of utility poles. Also, it can be problematic to find failed capacitor banks and their maintenance can be expensive, requiring crews and bucket trucks which often requires total replacement. Another shortcoming of capacitor banks is the fact that they usually have one size at a location (typically sized as 300, 600, 900 or 1200kVAr) and thus don't have variable range as do reactive power producing DE, and cannot respond to dynamic reactive power needs. Additional future work is to find a detailed methodology to identify the hidden benefit of DE for providing reactive power and the best way to allocate the benefit among customers, utilities, transmission companies or RTOs. With the hidden benefits discovered, it will be easier for the policy maker to re-assess the value of reactive power and to form a sound competitive market for this service. Along with the capability of DE to provide local reactive power, a market needs to exist to promote the operation of DE to regulate voltage and net power factor. There are a number of potential benefits that have been identified including capacity relief, loss reduction, improved system reliability, extended equipment life, reduced transport of reactive power from the G&T, and improved local voltage regulation and power factor. An attempt has been made using very simple data and cases to quantify these benefits. Only the model of a larger and more detailed distribution system with DE can truly give a full picture of the benefits that reactive power from local DE can provide.

  10. Method and apparatus for continuously referenced analysis of reactive components in solution

    DOE Patents [OSTI]

    Bostick, W.D.; Denton, M.S.; Dinsmore, S.R.

    1979-07-31

    A continuously referenced apparatus for measuring the concentration of a reactive chemical species in solution comprises in combination conduit means for introducing a sample solution, means for introducing one or more reactants into a sample solution, and a stream separator disposed within the conduit means for separating the sample solution into a first sample stream and a second sample stream. A reactor is disposed in fluid communication with the first sample stream. A reaction takes place between the reactants introduced and the reactive chemical species of interest, causing the consumption or production of an indicator species in the first sample stream. Measurement means such as a photometric system are disposed in communication with the first and second sample streams, and the outputs of the measurement means are compared to provide a blanked measurement of the concentration of indicator species. The apparatus is particularly suitable for measurement of isoenzymes in body tissues or fluids.

  11. Method of extruding and packaging a thin sample of reactive material, including forming the extrusion die

    DOE Patents [OSTI]

    Lewandowski, E.F.; Peterson, L.L.

    1981-11-30

    This invention teaches a method of cutting a narrow slot in an extrusion die with an electrical discharge machine by first drilling spaced holes at the ends of where the slot will be, whereby the oil can flow through the holes and slot to flush the material eroded away as the slot is being cut. The invention further teaches a method of extruding a very thin ribbon of solid highly reactive material such as lithium or sodium through the die in an inert atmosphere of nitrogen, argon, or the like as in a glovebox. The invention further teaches a method of stamping out sample discs from the ribbon and of packaging each disc by sandwiching it between two aluminum sheets and cold welding the sheets together along an annular seam beyond the outer periphery of the disc. This provides a sample of high purity reactive material that can have a long shelf life.

  12. Catalytic and reactive polypeptides and methods for their preparation and use

    DOE Patents [OSTI]

    Schultz, Peter

    1994-01-01

    Catalytic and reactive polypeptides include a binding site specific for a reactant or reactive intermediate involved in a chemical reaction of interest. The polypeptides further include at least one active functionality proximate the binding site, where the active functionality is capable of catalyzing or chemically participating in the chemical reaction in such a way that the reaction rate is enhanced. Methods for preparing the catalytic peptides include chemical synthesis, site-directed mutagenesis of antibody and enzyme genes, covalent attachment of the functionalities through particular amino acid side chains, and the like. This invention was made with Government support under Grant Contract No. AI-24695, awarded by the Department of health and Human Services, and under Grant Contract No. N 00014-87-K-0256, awarded by the Office of Naval Research. The Government has certain rights in this invention.

  13. Thermal reactive ion etching technique involving use of self-heated cathode

    SciTech Connect (OSTI)

    Yamada, S.; Minami, Y.; Sohgawa, M.; Abe, T.

    2015-04-15

    In this work, the thermal reactive ion etching (TRIE) technique for etching hard-to-etch materials is presented. The TRIE technique employs a self-heated cathode and a thermally insulated aluminum plate is placed on the cathode of a regular reactive ion etching (RIE) system. By optimizing the beam size to support the sample stage, the temperature of the stage can be increased to a desired temperature without a cathode heater. The technique was used to etch a bulk titanium plate. An etch rate of 0.6 μm/min and an etch selectivity to nickel of 100 were achieved with SF{sub 6} plasma. The proposed technique makes a regular RIE system a more powerful etcher without the use of chlorine gas, a cathode heater, and an inductively coupled plasma source.

  14. DIESEL OXIDATION CATALYST CONTROL OF HYDROCARBON AEROSOLS FROM REACTIVITY CONTROLLED COMPRESSION IGNITION COMBUSTION

    SciTech Connect (OSTI)

    Prikhodko, Vitaly Y; Parks, II, James E; Barone, Teresa L; Curran, Scott; Cho, Kukwon; Lewis Sr, Samuel Arthur; Storey, John Morse; Wagner, Robert M

    2011-01-01

    Reactivity Controlled Compression Ignition (RCCI) is a novel combustion process that utilizes two fuels with different reactivity to stage and control combustion and enable homogeneous combustion. The technique has been proven experimentally in previous work with diesel and gasoline fuels; low NOx emissions and high efficiencies were observed from RCCI in comparison to conventional combustion. In previous studies on a multi-cylinder engine, particulate matter (PM) emission measurements from RCCI suggested that hydrocarbons were a major component of the PM mass. Further studies were conducted on this multi-cylinder engine platform to characterize the PM emissions in more detail and understand the effect of a diesel oxidation catalyst (DOC) on the hydrocarbon-dominated PM emissions. Results from the study show that the DOC can effectively reduce the hydrocarbon emissions as well as the overall PM from RCCI combustion. The bimodal size distribution of PM from RCCI is altered by the DOC which reduces the smaller mode 10 nm size particles.

  15. Plasma chemistry fluctuations in a reactive arc plasma in the presence of magnetic fields

    SciTech Connect (OSTI)

    Rosen, J.; Anders, A.; Schneider, J.M.

    2002-01-13

    The effect of a magnetic field on the plasma chemistry and pulse-to-pulse fluctuations of cathodic arc ion charge state distributions in a reactive environment were investigated. The plasma composition was measured by time-of-flight charge-to-mass spectrometry. The fluctuation of the concentrations of Al+, Al2+ and Al3+ was found to increase with an increasing magnetic field strength. We suggest that this is caused by magnetic field dependent fluctuations of the energy input into cathode spots as seen through fluctuations of the cathode potential. These results are qualitatively consistent with the model of partial local Saha equilibrium and are of fundamental importance for the evolution of the structure of films deposited by reactive cathodic arc deposition.

  16. Hydrogen absorption characteristics of amorphous LaNi[sub 5. 0] films prepared by reactive sputtering

    SciTech Connect (OSTI)

    Sakaguchi, H.; Tsujimoto, T.; Adachi, Ginya (Osaka University, Suita (Japan))

    1993-01-01

    Amorphous LaNi[sub 5] thin films are expected to be one of the promising materials for use in hydrogen separation and battery electrodes, because the durability of the films is great in regard to the hydrogen absorption-desorption cycling process and the films have excellent resistance to harmful impurities in the hydrogen gas in comparison with the crystalline bulk material. An amorphous LaNi[sub 5.0] film having high hydrogen density and low hydrogen-induced stress was obtained by means of a reactive sputtering method using an Ar-H[sub 2] gas mixture. Pressure-composition isotherms show that the amount of hydrogen (H/LaNi[sub 5.0]) taken up by a formula weight of LaNi[sub 5.0] is about 1.5 times larger for the reactive sputtered film than for the conventional sputtered film prepared by using Ar gas. 18 refs., 1 fig, 1 tabs.

  17. Method of extruding and packaging a thin sample of reactive material including forming the extrusion die

    DOE Patents [OSTI]

    Lewandowski, Edward F.; Peterson, Leroy L.

    1985-01-01

    This invention teaches a method of cutting a narrow slot in an extrusion die with an electrical discharge machine by first drilling spaced holes at the ends of where the slot will be, whereby the oil can flow through the holes and slot to flush the material eroded away as the slot is being cut. The invention further teaches a method of extruding a very thin ribbon of solid highly reactive material such as lithium or sodium through the die in an inert atmosphere of nitrogen, argon or the like as in a glovebox. The invention further teaches a method of stamping out sample discs from the ribbon and of packaging each disc by sandwiching it between two aluminum sheets and cold welding the sheets together along an annular seam beyond the outer periphery of the disc. This provides a sample of high purity reactive material that can have a long shelf life.

  18. Apparatus and method for atmospheric pressure reactive atom plasma processing for shaping of damage free surfaces

    DOE Patents [OSTI]

    Carr; Jeffrey W. (Livermore, CA)

    2009-03-31

    Fabrication apparatus and methods are disclosed for shaping and finishing difficult materials with no subsurface damage. The apparatus and methods use an atmospheric pressure mixed gas plasma discharge as a sub-aperture polisher of, for example, fused silica and single crystal silicon, silicon carbide and other materials. In one example, workpiece material is removed at the atomic level through reaction with fluorine atoms. In this example, these reactive species are produced by a noble gas plasma from trace constituent fluorocarbons or other fluorine containing gases added to the host argon matrix. The products of the reaction are gas phase compounds that flow from the surface of the workpiece, exposing fresh material to the etchant without condensation and redeposition on the newly created surface. The discharge provides a stable and predictable distribution of reactive species permitting the generation of a predetermined surface by translating the plasma across the workpiece along a calculated path.

  19. Hybrid high direct current circuit interrupter

    DOE Patents [OSTI]

    Rockot, J.H.; Mikesell, H.E.; Jha, K.N.

    1998-08-11

    A device and a method are disclosed for interrupting very high direct currents (greater than 100,000 amperes) and simultaneously blocking high voltages (greater than 600 volts). The device utilizes a mechanical switch to carry very high currents continuously with low loss and a silicon controlled rectifier (SCR) to bypass the current around the mechanical switch while its contacts are separating. A commutation circuit, connected in parallel with the SCR, turns off the SCR by utilizing a resonant circuit to divert the SCR current after the switch opens. 7 figs.

  20. Inquiring Minds - Questions About Physics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Accelerators Bringing particles to almost the speed of light Peeling off atoms? "Hi, I am 11...When I grow up I want to work at Fermilab. I was wondering if you could explain to me about how you let only one atom in the accelerator, if everything is made out of atoms?" The Power of the Tevatron " How powerful is Fermilab's accelerator in volts, amperes and watts? " The Impact of the Accelerator on the Environment " How many studies have been done to figure out what

  1. Hybrid high direct current circuit interrupter

    DOE Patents [OSTI]

    Rockot, Joseph H.; Mikesell, Harvey E.; Jha, Kamal N.

    1998-01-01

    A device and a method for interrupting very high direct currents (greater than 100,000 amperes) and simultaneously blocking high voltages (greater than 600 volts). The device utilizes a mechanical switch to carry very high currents continuously with low loss and a silicon controlled rectifier (SCR) to bypass the current around the mechanical switch while its contacts are separating. A commutation circuit, connected in parallel with the SCR, turns off the SCR by utilizing a resonant circuit to divert the SCR current after the switch opens.

  2. G-1 Payload

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Payload List of instruments provided by the Research Aircraft Facility. Instrument Weight (lbs) Size (inches) (19" panel or other) Power Required (watts, amperes) Type of power (volts DC, AC) External Sensor/Probe Requirements Check to Select Permanent RAF Instruments GPS (TANS & DSM) Fuselage & Data Rack 28VDC 12VDC Fuselage top antennas Particle size (PCASP-300) 40 On Nose Boom 215 W 180 W 28 VDC 110 VAC Nose boom Temperature (Rosemount Pt) In Power Rack 3 W 28 VDC Fuselage

  3. Experimental investigation of piston heat transfer under conventional diesel and reactivity-controlled compression ignition combustion regimes

    SciTech Connect (OSTI)

    Splitter, Derek A; Hendricks, Terry Lee; Ghandhi, Jaal B

    2014-01-01

    The piston of a heavy-duty single-cylinder research engine was instrumented with 11 fast-response surface thermocouples, and a commercial wireless telemetry system was used to transmit the signals from the moving piston. The raw thermocouple data were processed using an inverse heat conduction method that included Tikhonov regularization to recover transient heat flux. By applying symmetry, the data were compiled to provide time-resolved spatial maps of the piston heat flux and surface temperature. A detailed comparison was made between conventional diesel combustion and reactivity-controlled compression ignition combustion operations at matched conditions of load, speed, boost pressure, and combustion phasing. The integrated piston heat transfer was found to be 24% lower, and the mean surface temperature was 25 C lower for reactivity-controlled compression ignition operation as compared to conventional diesel combustion, in spite of the higher peak heat release rate. Lower integrated piston heat transfer for reactivity-controlled compression ignition was found over all the operating conditions tested. The results showed that increasing speed decreased the integrated heat transfer for conventional diesel combustion and reactivity-controlled compression ignition. The effect of the start of injection timing was found to strongly influence conventional diesel combustion heat flux, but had a negligible effect on reactivity-controlled compression ignition heat flux, even in the limit of near top dead center high-reactivity fuel injection timings. These results suggest that the role of the high-reactivity fuel injection does not significantly affect the thermal environment even though it is important for controlling the ignition timing and heat release rate shape. The integrated heat transfer and the dynamic surface heat flux were found to be insensitive to changes in boost pressure for both conventional diesel combustion and reactivity-controlled compression ignition. However, for reactivity-controlled compression ignition, the mean surface temperature increased with changes in boost suggesting that equivalence ratio affects steady-state heat transfer.

  4. Synthesis and reactivity of compounds containing ruthenium-carbon, -nitrogen, and -oxygen bonds

    SciTech Connect (OSTI)

    Hartwig, J.F.

    1990-12-01

    The products and mechanisms of the thermal reactions of several complexes of the general structure (PMe{sub 3}){sub 4}Ru(X)(Y) and (DMPM){sub 2}Ru(X)(Y) where X and Y are hydride, aryl, and benzyl groups, have been investigated. The mechanism of decomposition depends critically on the structure of the complex and the medium in which the thermolysis is carried out. The alkyl hydride complexes are do not react with alkane solvent, but undergo C-H activation processes with aromatic solvents by several different mechanisms. Thermolysis of (PMe{sub 3}){sub 4}Ru(Ph)(Me) or (PMe{sub 3}){sub 4}Ru(Ph){sub 2} leads to the ruthenium benzyne complex (PMe{sub 3}){sub 4}Ru({eta}{sup 2}-C{sub 6}H{sub 4}) (1) by a mechanism which involves reversible dissociation of phosphine. In many ways its chemistry is analogous to that of early rather than late organo transition metal complexes. The synthesis, structure, variable temperature NMR spectroscopy and reactivity of ruthenium complexes containing aryloxide or arylamide ligands are reported. These complexes undergo cleavage of a P-C bond in coordinated trimethylphosphine, insertion of CO and CO{sub 2} and hydrogenolysis. Mechanistic studies on these reactions are described. The generation of a series of reactive ruthenium complexes of the general formula (PMe{sub 3}){sub 4}Ru(R)(enolate) is reported. Most of these enolates have been shown to bind to the ruthenium center through the oxygen atom. Two of the enolate complexes 8 and 9 exist in equilibrium between the O- and C-bound forms. The reactions of these compounds are reported, including reactions to form oxygen-containing metallacycles. The structure and reactivity of these ruthenium metallacycles is reported, including their thermal chemistry and reactivity toward protic acids, electrophiles, carbon monoxide, hydrogen and trimethylsilane. 243 refs., 10 tabs.

  5. Microsoft PowerPoint - Tritium Gas Stream Scrubbing using In-situ Reactive Materials.pptx

    Office of Environmental Management (EM)

    Stream Scrubbing using In-situ Reactive Materials Paul Korinko, Simona Murph, and George Larsen Tritium Focus Group Meeting LANL Nov 3-5, 2015 SRNL-STI-2015-00597 Tritium Production and Extraction * Tritium Producing Burnable Absorber Rods (TPBARs) * Built to strict materials specifications * Coatings, ceramics, metals, processes * Meet NQA-1 requirements * Irradiated in a commercial light water reactor * Extracted at SRS in the Tritium Extraction Facility * Waste disposed on-site Contamination

  6. Comparison of reactivity in a flow reactor and a single cylinder engine

    SciTech Connect (OSTI)

    Natelson, Robert H.; Johnson, Rodney O.; Kurman, Matthew S.; Cernansky, Nicholas P.; Miller, David L.

    2010-10-15

    The relative reactivity of 2:1:1 and 1:1:1 mixtures of n-decane:n-butylcyclohexane:n-butylbenzene and an average sample of JP-8 were evaluated in a single cylinder engine and compared to results obtained in a pressurized flow reactor. At compression ratios of 14:1, 15:1, and 16:1, inlet temperature of 500 K, inlet pressure of 0.1 MPa, equivalence ratio of 0.23, and engine speed of 800 RPM, the autoignition delay times were, from shortest to longest, the 2:1:1, followed by the 1:1:1, and then the JP-8. This order corresponded with recent results in a pressurized flow reactor, where the preignition oxidation chemistry was monitored at temperatures of 600-800 K, 0.8 MPa pressure, and an equivalence ratio of 0.30, and where the preignition reactivity from highest to lowest was the 2:1:1, followed by the 1:1:1, and the JP-8. This shows that the relative reactivity at low temperatures in the flow reactor tracks the autoignition tendencies in the engine for these particular fuels. (author) the computed experimental error. (author)

  7. Electronic spectra of 7-azaindole/ammonia clusters and their photochemical reactivity

    SciTech Connect (OSTI)

    Koizumi, Yuna; Norihiro, Tsuji; Ishiuchi, Shun-ichi; Fujii, Masaaki; Jouvet, Christophe; Dedonder-Lardeux, Claude

    2008-09-14

    The S{sub 1}-S{sub 0} electronic spectra of 7-azaindole-(NH{sub 3}){sub n} clusters (n=1-3) were measured by mass-selected two-color resonance-enhanced multiphoton ionization spectroscopy. The laser-induced fluorescence spectrum obtained by monitoring the UV fluorescence shows well-structured vibrational bands for the monomer and 7-azaindole-(NH{sub 3}){sub 1,2} clusters, while no signals appear for the 7-azaindole-(NH{sub 3}){sub 3} cluster. The action spectrum obtained by monitoring visible emission shows no signal for all species, which suggests little reactivity for excited-state proton/hydrogen transfer. From the observed and calculated IR spectra, the geometry of 7-azaindole-(NH{sub 3}){sub 1,2} was concluded to be a hydrogen-bonded bridge form, which is similar to the photochemically reactive 7-hydroxyquinoline-(NH{sub 3}){sub 3} cluster. The difference in the photochemical reactivity is discussed on the basis of excited-state quantum chemical calculations.

  8. Chemical reactivity of CVC and CVD SiC with UO2 at high temperatures

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Silva, Chinthaka M; Katoh, Yutai; Voit, Stewart L; Snead, Lance Lewis

    2015-01-01

    Two types of silicon carbide (SiC) synthesized using two different vapor deposition processes were embedded in UO2 pellets and evaluated for their potential chemical reaction with UO2. While minor reactivity between chemical-vapor-composited (CVC) SiC and UO2 was observed at comparatively low temperatures of 1100 and 1300 C, chemical-vapor-deposited (CVD) SiC did not show any such reactivity, according to microstructural investigations. However, both CVD and CVC SiCs showed some reaction with UO2 at a higher temperature (1500 C). Elemental maps supported by phase maps obtained using electron backscatter diffraction indicated that CVC SiC was more reactive than CVD SiC at 1500more » C. Furthermore, this investigation indicated the formation of uranium carbides and uranium silicide chemical phases such as UC, USi2, and U3Si2 as a result of SiC reaction with UO2.« less

  9. Interactions between ingredients in IMX-101: Reactive Chemical Processes Control Insensitive Munitions Properties

    SciTech Connect (OSTI)

    Maharrey, Sean P.; Wiese-Smith, Deneille; Highley, Aaron M.; Behrens, Richard; Kay, Jeffrey J

    2014-03-01

    Simultaneous Thermogravimetric Modulated Beam Mass Spectrometry (STMBMS) measurements have been conducted on a new Insensitive Munitions (IM) formulation. IMX-101 is the first explosive to be fully IM qualified under new NATO STANAG guidelines for fielded munitions. The formulation uses dinitroanisole (DNAN) as a new melt cast material to replace TNT, and shows excellent IM performance when formulated with other energetic ingredients. The scope of this work is to explain this superior IM performance by investigating the reactive processes occurring in the material when subjected to a well-controlled thermal environment. The dominant reactive processes observed were a series of complex chemical interactions between the three main ingredients (DNAN, NQ, and NTO) that occurs well below the onset of the normal decomposition process of any of the individual ingredients. This process shifts the thermal response of the formulations to a much lower temperature, where the kinetically controlled reaction processes are much slower. This low temperature shift has the effect of allowing the reactions to consume the reactive solids (NQ, NTO) well before the reaction rates increase and reach thermal runaway, resulting in a relatively benign response to the external stimuli. The main findings on the interaction processes are presented.

  10. In situ formation of magnetite reactive barriers in soil for waste stabilization

    DOE Patents [OSTI]

    Moore, Robert C.

    2003-01-01

    Reactive barriers containing magnetite and methods for making magnetite reactive barriers in situ in soil for sequestering soil contaminants including actinides and heavy metals, organic materials, iodine and technetium are disclosed. According to one embodiment, a two-step reagent introduction into soil takes place. In the first step, free oxygen is removed from the soil by separately injecting into the soil aqueous solutions of iron (II) salt, for example FeCl.sub.2, and base, for example NaOH or NH.sub.3 in about a 1:1 volume ratio. Then, in the second step, similar reagents are injected a second time (however, according to about a 1:2 volume ratio, iron to salt) to form magnetite. The magnetite formation is facilitated, in part, due to slow intrusion of oxygen into the soil from the surface. The invention techniques are suited to injection of reagents into soil in proximity to a contamination plume or source allowing in situ formation of the reactive barrier at the location of waste or hazardous material. Mixing of reagents to form. precipitate is mediated and enhanced through movement of reagents in soil as a result of phenomena including capillary action, movement of groundwater, soil washing and reagent injection pressure.

  11. Core design of long life-cycle fast reactors operating without reactivity margin

    SciTech Connect (OSTI)

    Aristova, E. N.; Baydin, D. F.; Gol'din, V. Y.; Pestryakova, G. A.; Stoynov, M. I.

    2012-07-01

    In this paper we consider a possibility of designing a fast reactor core that operates without reactivity margin for a long time. This study is based on the physical principle of fast reactor operating in a self-adjustable neutron-nuclear regime (SANNR-1) introduced by L.P. Feoktistov (1988-1993) and improved by V. Ya. Gol'din SANNR-2 (1995). The mathematical modeling of active zones of fast reactors in SANNR modes is held by authors since 1992. The numerical simulation is based on solving the neutron transport equation coupled with quasi-diffusion equations. The calculations have been performed using standard 26 energy groups. We use a hierarchy of spatial models of 1D, 1.5D, 2D, and 3D geometries. The spatial models of higher dimensionality are used for verification of results. The calculations showed that operation of the reactor in this mode increases its efficiency, safety and simplifies management. It is possible to achieve continuous work of the reactor in SANNR-2 during 7-10 years without fuel overloads by means of further optimization of the mode. Small reactivity margin is used only for the reactor start up. After first 10-15 days the reactor in SANNR-2 operates without reactivity margin. (authors)

  12. Advancing Reactive Tracer Methods for Measurement of Thermal Evolution in Geothermal Reservoirs: Final Report

    SciTech Connect (OSTI)

    Mitchell A. Plummer; Carl D. Palmer; Earl D. Mattson; Laurence C. Hull; George D. Redden

    2011-07-01

    The injection of cold fluids into engineered geothermal system (EGS) and conventional geothermal reservoirs may be done to help extract heat from the subsurface or to maintain pressures within the reservoir (e.g., Rose et al., 2001). As these injected fluids move along fractures, they acquire heat from the rock matrix and remove it from the reservoir as they are extracted to the surface. A consequence of such injection is the migration of a cold-fluid front through the reservoir (Figure 1) that could eventually reach the production well and result in the lowering of the temperature of the produced fluids (thermal breakthrough). Efficient operation of an EGS as well as conventional geothermal systems involving cold-fluid injection requires accurate and timely information about thermal depletion of the reservoir in response to operation. In particular, accurate predictions of the time to thermal breakthrough and subsequent rate of thermal drawdown are necessary for reservoir management, design of fracture stimulation and well drilling programs, and forecasting of economic return. A potential method for estimating migration of a cold front between an injection well and a production well is through application of reactive tracer tests, using chemical whose rate of degradation is dependent on the reservoir temperature between the two wells (e.g., Robinson 1985). With repeated tests, the rate of migration of the thermal front can be determined, and the time to thermal breakthrough calculated. While the basic theory behind the concept of thermal tracers has been understood for some time, effective application of the method has yet to be demonstrated. This report describes results of a study that used several methods to investigate application of reactive tracers to monitoring the thermal evolution of a geothermal reservoir. These methods included (1) mathematical investigation of the sensitivity of known and hypothetical reactive tracers, (2) laboratory testing of novel tracers that would improve method sensitivity, (3) development of a software tool for design and interpretation of reactive tracer tests and (4) field testing of the reactive tracer temperature monitoring concept.

  13. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent. Quarterly technical progress report 4, July--September 1987

    SciTech Connect (OSTI)

    Jha, M.C.; Berggren, M.H.

    1987-10-27

    AMAX Research & Development Center (AMAX R&D) has been investigating methods for improving the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hog coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. The reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point in a bench-scale fixed-bed reactor. The durability may be defined as the ability of the sorbent to maintain its reactivity and other important physical characteristics such as size, strength, and specific surface area during 10 cycles of sulfidation and regeneration. Two base case sorbents, spherical pellets and cylindrical extrudes used in related METC sponsored projects, are being used to provide a basis for the comparison of physical characteristics and chemical reactivity.

  14. Efficient and Reliable Reactive Power Supply and Consumption --Insights from an Integrated Program of Engineering and EconomicResearch

    SciTech Connect (OSTI)

    Thomas, Robert J.; Mount, Timothy D.; Schuler, Richard; Schulze,William; Zimmerman, Ray; Alvarado, Fernando; Lesieutre, Bernard C.; Overholt, Philip N.; Eto, Joseph H.

    2008-01-01

    In 2005, the Federal Energy Regulatory Commission (FERC) began discussing regulatory policy for reactive-power procurement and pricing in competitive electricity markets. This paper summarizes findings from a unique, interdisciplinary program of public-interest research that lays a formal foundation for evaluating aspects of FERC staff recommendations and offers early insights that should be useful in guiding policy implementation, specifically by: (1) clarifying the consumers and economic characteristics of reactive power as a basis for creating incentives to appropriately price it, (2) defining specific challenges in creating a competitive market for reactive power as well as new tools needed to help ensure such a market functions efficiently, and (3) demonstrating the importance of accounting for the physical characteristics of the transmission network in planning for reactive power and avoiding the exercise of market power by suppliers.

  15. TOUGHREACT: A Simulation Program for Non-isothermal Multiphase Reactive Geochemical Transport in Variably Saturated Geologic M

    Office of Scientific and Technical Information (OSTI)

    TOUGHREACT: A Simulation Program for Non-isothermal Multiphase Reactive Geochemical Transport in Variably Saturated Geologic Media Tianfu Xu, Eric Sonnenthal, Nicolas Spycher , and Karsten Pruess Earth Sciences Division, Lawrence Berkeley National Laboratory University of California, Berkeley, CA 94720, USA Abstract. TOUGHREACT is a numerical simulation program for chemically reactive non-isothermal flows of multiphase fluids in porous and fractured media. The program was written in Fortran 77

  16. Elastic properties of B-C-N films grown by N{sub 2}-reactive sputtering from boron carbide targets

    SciTech Connect (OSTI)

    Salas, E.; Jimnez Riobo, R. J.; Jimnez-Villacorta, F.; Prieto, C.; Snchez-Marcos, J.; Dept. Qumica-Fsica Aplicada, Universidad Autnoma de Madrid, Cantoblanco, 28049 Madrid ; Muoz-Martn, A.; Prieto, J. E.; Joco, V.

    2013-12-07

    Boron-carbon-nitrogen films were grown by RF reactive sputtering from a B{sub 4}C target and N{sub 2} as reactive gas. The films present phase segregation and are mechanically softer than boron carbide films (a factor of more than 2 in Young's modulus). This fact can turn out as an advantage in order to select buffer layers to better anchor boron carbide films on substrates eliminating thermally induced mechanical tensions.

  17. Sample Memorandum to Reactivate a Directive Placed on Hold (NOTE: Per Office of Executive Secretariat procedures, please use

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Sample Memorandum to Reactivate a Directive Placed on Hold (NOTE: Per Office of Executive Secretariat procedures, please use Calibri, 12 point font for this memorandum.) (Effective April 2014) MEMORANDUM FOR: XXXXXXXXXXXXXXXX ASSOCIATE ADMINISTRATOR FOR MANAGEMENT AND BUDGET THROUGH: INGRID KOLB DIRECTOR, OFFICE OF MANAGEMENT FROM: XXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXX SUBJECT: Request to Reactivate Directive Currently on Hold PURPOSE: The purpose of this memorandum is to request the Directives

  18. Reactive processing of textile-natural fiber reinforced anionic polyamide-6 composites

    SciTech Connect (OSTI)

    Kan, Ze; Chen, Peng; Liu, Zhengying; Feng, Jianmin; Yang, Mingbo

    2015-05-22

    Nowadays natural fiber, used in reinforced composites, is widely concerned. However, no natural fiber reinforced reactive thermoplastic polymer grades had been prepared so far. Through our studies, it was demonstrated that there was a severe retardation and discoloration occurred in the reactive processing between anionic polyamide-6 (APA-6) and natural fiber, which result in incomplete polymerization when put together. In order to solve the problem, two methods were adopted in this paper, which are fiber pretreatment and usage of a new-style initiator called caprolactam magnesium bromide. The former is to remove sizing agent and impurities on the surface of fiber, and the latter is to weaken the side reactions between APA-6 and natural fiber by the nature of its lower reactivity and weaker alkaline. In cooperation with both methods, the severe retardation and discoloration had been improved significantly, so that the polymerization of APA-6 in natural fiber was occurred smoothly. Following textile-natural fiber reinforced APA-6 composites with an average thickness of 2.5 mm and a fiber volume content of 50% was prepared by vacuum assisted resin transfer molding (VARTM). The soxhlet extraction, dilute solution viscometry and differential scanning calorimeter (DSC) measurements respectively suggested the degree of conversion, viscosity-average molar mass and crystallization of composites was up to 94%, 11.3×104 and 50%. Remarkable improvement of mechanical properties were achieved through dynamic mechanical analysis (DMA), tensile and three-point bending test. Favorable interfacial adhesion and wettability were revealed by scanning electron microscopy (SEM) observation. Therefore, all of the above good performance make this new-style and environmentally friendly composites have broad application prospects.

  19. Dynamics of confined reactive water in Smectic clay-zeolite composites.

    SciTech Connect (OSTI)

    Pitman, Michael C.; Van Duin, Adri C. T.

    2012-01-01

    The dynamics of water confined to mesoporous regions in minerals such as swelling clays and zeolites is fundamental to a wide range of resource management issues impacting many processes on a global scale, including radioactive waste containment, desalination, and enhanced oil recovery. Large-scale atomic models of freely diffusing multilayer smectite particles at low hydration confined in a silicalite cage are used to investigate water dynamics in the composite environment with the ReaxFF reactive force field over a temperature range of 300 647 K. The reactive capability of the force field enabled a range of relevant surface chemistry to emerge, including acid/base equilibria in the interlayer calcium hydrates and silanol formation on the edges of the clay and inner surface of the zeolite housing. After annealing, the resulting clay models exhibit both mono- and bilayer hydration structures. Clay surface hydration redistributed markedly and yielded to silicalite water loading. We find that the absolute rates and temperature dependence of water dynamics compare well to neutron scattering data and pulse field gradient measures from relevant samples of Ca-montmorillonite and silicalite, respectively. Within an atomistic, reactive context, our results distinguish water dynamics in the interlayer Ca(OH)2 nH2O environment from water flowing over the clay surface, and from water diffusing within silicalite. We find that the diffusion of water when complexed to Ca hydrates is considerably slower than freely diffusing water over the clay surface, and the reduced mobility is well described by a difference in the Arrhenius pre-exponential factor rather than a change in activation energy.

  20. Dynamics of confined reactive water in smectite clay-zeolite composites

    SciTech Connect (OSTI)

    Pitman, Michael C.; Van Duin, Adri C. T.

    2012-01-01

    The dynamics of water confined to mesoporous regions in minerals such as swelling clays and zeolites is fundamental to a wide range of resource management issues impacting many processes on a global scale, including radioactive waste containment, desalination, and enhanced oil recovery. Large-scale atomic models of freely diffusing multilayer smectite particles at low hydration confined in a silicalite cage are used to investigate water dynamics in the composite environment with the ReaxFF reactive force field over a temperature range of 300 647 K. The reactive capability of the force field enabled a range of relevant surface chemistry to emerge, including acid/base equilibria in the interlayer calcium hydrates and silanol formation on the edges of the clay and inner surface of the zeolite housing. After annealing, the resulting clay models exhibit both mono- and bilayer hydration structures. Clay surface hydration redistributed markedly and yielded to silicalite water loading. We find that the absolute rates and temperature dependence of water dynamics compare well to neutron scattering data and pulse field gradient measures from relevant samples of Ca-montmorillonite and silicalite, respectively. Within an atomistic, reactive context, our results distinguish water dynamics in the interlayer Ca(OH)2 nH2O environment from water flowing over the clay surface, and from water diffusing within silicalite. We find that the diffusion of water when complexed to Ca hydrates is considerably slower than freely diffusing water over the clay surface, and the reduced mobility is well described by a difference in the Arrhenius pre-exponential factor rather than a change in activation energy.

  1. A Dual Regime Reactive Transport Model for Simulation of High Level Waste Tank Closure Scenarios - 13375

    SciTech Connect (OSTI)

    Sarkar, Sohini; Kosson, David S.; Brown, Kevin; Garrabrants, Andrew C.; Meeussen, Hans; Van der Sloot, Hans

    2013-07-01

    A numerical simulation framework is presented in this paper for estimating evolution of pH and release of major species from grout within high-level waste tanks after closure. This model was developed as part of the Cementitious Barriers Partnership. The reactive transport model consists of two parts - (1) transport of species, and (2) chemical reactions. The closure grout can be assumed to have varying extents of cracking and composition for performance assessment purposes. The partially or completely degraded grouted tank is idealized as a dual regime system comprising of a mobile region having solid materials with cracks and macro-pores, and an immobile/stagnant region having solid matrix with micropores. The transport profiles of the species are calculated by incorporating advection of species through the mobile region, diffusion of species through the immobile/stagnant region, and exchange of species between the mobile and immobile regions. A geochemical speciation code in conjunction with the pH dependent test data for a grout material is used to obtain a mineral set that best describes the trends in the test data of the major species. The dual regime reactive transport model predictions are compared with the release data from an up-flow column percolation test. The coupled model is then used to assess effects of crack state of the structure, rate and composition of the infiltrating water on the pH evolution at the grout-waste interface. The coupled reactive transport model developed in this work can be used as part of the performance assessment process for evaluating potential risks from leaching of a cracked tank containing elements of human health and environmental concern. (authors)

  2. Reactivity Accountability Attributed to Reflector Poisons in the High Flux Isotope Reactor

    SciTech Connect (OSTI)

    Chandler, David [ORNL; Maldonado, G Ivan [ORNL; Primm, Trent [ORNL

    2009-12-01

    The objective of this study is to develop a methodology to predict the reactivity impact as a function of outage time between cycles of 3He, 6Li, and other poisons in the High Flux Isotope Reactor s (HFIR) beryllium reflector. The reactivity worth at startup of the HFIR has been incorrectly predicted in the past after the reactor has been shut-down for long periods of time. The incorrect prediction was postulated to be due to the erroneous calculation of 3He buildup in the beryllium reflector. It is necessary to develop a better estimate of the start-of-cycle symmetric critical control element positions since if the estimated and actual symmetrical critical control element positions differ by more than $1.55 in reactivity (approximately one-half inch in control element startup position), HFIR is to be shutdown and a technical evaluation is performed to resolve the discrepancy prior to restart. 3He is generated and depleted during operation, but during an outage, the depletion of 3He ceases because it is a stable isotope. 3He is born from the radioactive decay of tritium, and thus the concentration of 3He increases during shutdown. SCALE, specifically the TRITON and CSAS5 control modules including the KENO V.A, COUPLE, and ORIGEN functional modules were utilized in this study. An equation relating the down time (td) to the change in symmetric control element position was generated and validated against measurements for approximately 40 HFIR operating cycles. The newly-derived correlation was shown to improve accuracy of predictions for long periods of down time.

  3. Pyrolysis process for producing condensed stabilized hydrocarbons utilizing a beneficially reactive gas

    DOE Patents [OSTI]

    Durai-Swamy, Kandaswamy

    1982-01-01

    In a process for recovery of values contained in solid carbonaceous material, the solid carbonaceous material is comminuted and then subjected to pyrolysis, in the presence of a carbon containing solid particulate source of heat and a beneficially reactive transport gas in a transport flash pyrolysis reactor, to form a pyrolysis product stream. The pyrolysis product stream contains a gaseous mixture and particulate solids. The solids are separated from the gaseous mixture to form a substantially solids-free gaseous stream which comprises volatilized hydrocarbon free radicals newly formed by pyrolysis. Preferably the solid particulate source of heat is formed by oxidizing part of the separated particulate solids. The beneficially reactive transport gas inhibits the reactivity of the char product and the carbon-containing solid particulate source of heat. Condensed stabilized hydrocarbons are obtained by quenching the gaseous mixture stream with a quench fluid which contains a capping agent for stabilizing and terminating newly formed volatilized hydrocarbon free radicals. The capping agent is partially depleted of hydrogen by the stabilization and termination reaction. Hydrocarbons of four or more carbon atoms in the gaseous mixture stream are condensed. A liquid stream containing the stabilized liquid product is then treated or separated into various fractions. A liquid containing the hydrogen depleted capping agent is hydrogenated to form a regenerated capping agent. At least a portion of the regenerated capping agent is recycled to the quench zone as the quench fluid. In another embodiment capping agent is produced by the process, separated from the liquid product mixture, and recycled.

  4. Mild coal pretreatment to improve liquefaction reactivity. Final technical report, September 1990--February 1994

    SciTech Connect (OSTI)

    Miller, R.L.; Shams, K.G.

    1994-07-01

    Recent research efforts in direct coal liquefaction are focused on lowering the level of reaction severity, identification and determination of the causes of retrogressive reactions, and improving the economics of the process. Ambient pretreatment of coals using methanol and a trace amount of hydrochloric acid was extensively studied in connection with low severity coal liquefaction. Ambient pretreatment of eight Argonne coals using methanol/HCl improved THF-soluble conversions 24.5 wt % (maf basis) for Wyodak subbituminous coal and 28.4 wt % for Beulah-Zap lignite with an average increase of 14.9 wt % for the eight Argonne coals at 623 K (350{degrees}C) reaction temperature and 30 minutes reaction time. Optimal pretreatment conditions were determined using Wyodak and Illinois No. 6 coals. Acid concentration was the most important pretreatment variable studied; liquefaction reactivity increased with increasing acid concentration up to 2 vol %. The FTIR spectra of treated and untreated Wyodak coal samples demonstrated formation of carboxylic functional groups during pretreatment, a result of divalent (Ca, Mg) cationic bridge destruction. The extent of liquefaction reactivity directly correlated with the amount of calcium removed during pretreatment, and results from calcium ``addback`` experiments supported the observation that calcium adversely affected coal reactivity at low severity reaction conditions. Model compound studies using benzyl phenyl ether demonstrated that calcium cations catalyzed retrogressive reactions, inhibited hydrogenation reactions at low severity reaction conditions, and were more active at higher reaction temperatures. Based on kinetic data, mechanisms for hydrogenation-based inhibition and base-catalyzed retrogressive reactions are proposed. The base-catalyzed retrogressive reactions are shown to occur via a hydrogen abstraction mechanism where hydrogenation inhibition reactions are shown to take place via a surface quenching mechanism.

  5. A new binder for powder injection molding titanium and other reactive metals

    SciTech Connect (OSTI)

    Weil, K. Scott; Nyberg, Eric A.; Simmons, Kevin L.

    2006-06-26

    We have developed a new aromatic-based binder for powder injection molding (PIM) reactive metals, such as titanium, zirconium, niobium, tungsten, and molybdenum. Because of careful selection of the binder constituents, thermal removal is readily accomplished at low temperatures and short-times via vacuum sublimation. In this way the binder can be cleanly extracted from the green part prior to sintering to minimize the amount of residual carbon left in the final component. Rheological measurements indicate that powder loadings in the PIM feedstock as high as 67 vol% could be achieved using the new binder system, while still maintaining low mixing torques and injection molding pressures.

  6. Chemical Reactivity Testing for the National Spent Nuclear Fuel Program. Quality Assurance Project Plan

    SciTech Connect (OSTI)

    Newsom, H.C.

    1999-01-24

    This quality assurance project plan (QAPjP) summarizes requirements used by Lockheed Martin Energy Systems, Incorporated (LMES) Development Division at Y-12 for conducting chemical reactivity testing of Department of Energy (DOE) owned spent nuclear fuel, sponsored by the National Spent Nuclear Fuel Program (NSNFP). The requirements are based on the NSNFP Statement of Work PRO-007 (Statement of Work for Laboratory Determination of Uranium Hydride Oxidation Reaction Kinetics.) This QAPjP will utilize the quality assurance program at Y-12, QA-101PD, revision 1, and existing implementing procedures for the most part in meeting the NSNFP Statement of Work PRO-007 requirements, exceptions will be noted.

  7. Systems and methods for reactive distillation with recirculation of light components

    DOE Patents [OSTI]

    Stickney, Michael J. (Nassau Bay, TX); Jones, Jr., Edward M. (Friendswood, TX)

    2011-07-26

    Systems and methods for producing gas-to-liquids products using reactive distillation are provided. The method for producing gas-to-liquids products can include reacting a feedstock in a column having a distillation zone and a reaction zone to provide a bottoms stream and an overhead stream. A first portion of the overhead stream can be recycled to the column at the top of the reaction zone and second portion of the overhead stream can be recycled to the column at the bottom of the reaction zone.

  8. Low-load indentation behavior of HfN thin films deposited by reactive rf sputtering

    SciTech Connect (OSTI)

    Nowak, R.; Li, C.L.; Maruno, S.

    1997-01-01

    Deformation of HfN thin films deposited by reactive sputtering method on silicon and alumina substrates has been investigated using depth-sensing indentation. The experiments performed in a low load range (2{endash}50 mN) revealed that the even extremely shallow indentations were affected by elastic/plastic response of the substrate. The analysis of the shape of the indentation load-depth hysteresis loops and of conventional hardness data was supplemented by considerations based on the recently proposed energy principle of indentation. {copyright} {ital 1997 Materials Research Society.}

  9. Fluidizable zinc titanate materials with high chemical reactivity and attrition resistance

    DOE Patents [OSTI]

    Gupta, Raghubir P.; Gangwal, Santosh K.; Jain, Suresh C.

    1993-01-01

    Highly durable and chemically reactive zinc titanate materials are prepared in a particle size range of 50 to 400 .mu.m suitable for a fluidized-bed reactor for removing reduced sulfur species in a gaseous form by granulating a mixture of fine zinc oxide and titanium oxide with inorganic and organic binders and by optional additions of small amounts of activators such as CoO and MoO.sub.3 ; and then indurating it at 800.degree. to 900.degree. C. for a time sufficient to produce attrition-resistant granules.

  10. Fluidizable zinc titanate materials with high chemical reactivity and attrition resistance

    DOE Patents [OSTI]

    Gupta, R.P.; Gangwal, S.K.; Jain, S.C.

    1993-10-19

    Highly durable and chemically reactive zinc titanate materials are prepared in a particle size range of 50 to 400 [mu]m suitable for a fluidized-bed reactor for removing reduced sulfur species in a gaseous form by granulating a mixture of fine zinc oxide and titanium oxide with inorganic and organic binders and by optional additions of small amounts of activators such as CoO and MoO[sub 3]; and then indurating it at 800 to 900 C for a time sufficient to produce attrition-resistant granules.

  11. Infiltration processing of boron carbide-, boron-, and boride-reactive metal cermets

    DOE Patents [OSTI]

    Halverson, Danny C.; Landingham, Richard L.

    1988-01-01

    A chemical pretreatment method is used to produce boron carbide-, boron-, and boride-reactive metal composites by an infiltration process. The boron carbide or other starting constituents, in powder form, are immersed in various alcohols, or other chemical agents, to change the surface chemistry of the starting constituents. The chemically treated starting constituents are consolidated into a porous ceramic precursor which is then infiltrated by molten aluminum or other metal by heating to wetting conditions. Chemical treatment of the starting constituents allows infiltration to full density. The infiltrated precursor is further heat treated to produce a tailorable microstructure. The process at low cost produces composites with improved characteristics, including increased toughness, strength.

  12. PROJECT PROFILE: Enabling High Penetration of Distributed Photovoltaics through the Optimization of Sub-Transmission Voltage Regulation (SuNLaMP)

    Broader source: Energy.gov [DOE]

    This project will develop a coordinated real-time sub-transmission volt-var control tool (CReST-VCT) to optimize the use of reactive power control devices for stabilizing voltage fluctuations caused by intermittent photovoltaic (PV) outputs. In order to capture the full value of the volt-var optimization, the project team will couple this tool with an optimal future sub-transmission volt-var planning tool (OFuST-VPT) for short- and long-term planning analyses. Together, these real-time control and planning tools will remove a major roadblock in the increased penetrations of utility scale and residential PV.

  13. Cytotoxicity of InP/ZnS quantum dots related to reactive oxygen species generation.

    SciTech Connect (OSTI)

    Chibli, H.; Carlini, L.; Park, S.; Dimitrijevic, N. M.; Nadeau, J. L.

    2011-01-01

    Indium phosphide (InP) quantum dots (QDs) have emerged as a presumably less hazardous alternative to cadmium-based particles, but their cytotoxicity has not been well examined. Although their constituent elements are of very low toxicity to cells in culture, they nonetheless exhibit phototoxicity related to generation of reactive oxygen species by excited electrons and/or holes interacting with water and molecular oxygen. Using spin-trap electron paramagnetic resonance (EPR) spectroscopy and reporter assays, we find a considerable amount of superoxide and a small amount of hydroxyl radical formed under visible illumination of biocompatible InP QDs with a single ZnS shell, comparable to what is seen with CdTe. A double thickness shell reduces the reactive oxygen species concentration approximately two-fold. Survival assays in five cell lines correspondingly indicate a distinct reduction in toxicity with the double-shell InP QDs. Toxicity varies significantly across cell lines according to the efficiency of uptake, being overall significantly less than what is seen with CdTe or CdSe/ZnS. This indicates that InP QDs are a useful alternative to cadmium-containing QDs, while remaining capable of electron-transfer processes that may be undesirable or which may be exploited for photosensitization applications.

  14. Revisiting the chemical reactivity indices as the state function derivatives. The role of classical chemical hardness

    SciTech Connect (OSTI)

    Malek, Ali; Balawender, Robert

    2015-02-07

    The chemical reactivity indices as the equilibrium state-function derivatives are revisited. They are obtained in terms of the central moments (fluctuation formulas). To analyze the role of the chemical hardness introduced by Pearson [J. Am. Chem. Soc. 105, 7512 (1983)], the relations between the derivatives up to the third-order and the central moments are obtained. As shown, the chemical hardness and the chemical potential are really the principal indices of the chemical reactivity theory. It is clear from the results presented here that the chemical hardness is not the derivative of the Mulliken chemical potential (this means also not the second derivative of the energy at zero-temperature limit). The conventional quadratic dependence of energy, observed at finite temperature, reduces to linear dependence on the electron number at zero-temperature limit. The chemical hardness plays a double role in the admixture of ionic states to the reference neutral state energy: it determines the amplitude of the admixture and regulates the damping of its thermal factor.

  15. Void reactivity feedback analysis for U-based and Th-based LWR incineration cycles

    SciTech Connect (OSTI)

    Lindley, B.A.; Parks, G.T.; Franceschini, F.

    2013-07-01

    In reduced-moderation LWRs, an external supply of transuranic (TRU) can be incinerated by mixing it with a fertile isotope ({sup 238}U or {sup 232}Th) and recycling all the actinides after each cycle. Performance is limited by coolant reactivity feedback - the moderator density coefficient (MDC) must be kept negative. The MDC is worse when more TRU is loaded, but TRU feed is also needed to maintain criticality. To assess the performance of this fuel cycle in different neutron spectra, three LWRs are considered: 'reference' PWRs and reduced-moderation PWRs and BWRs. The MDC of the equilibrium cycle is analysed by reactivity decomposition with perturbed coolant density by isotope and neutron energy. The results show that using {sup 232}Th as a fertile isotope yields superior performance to {sup 238}U. This is due essentially to the high resonance η of U bred from Th (U3), which increases the fissility of the U3-TRU isotope vector in the Th-fueled system relative to the U-fueled system, and also improves the MDC in a sufficiently hard spectrum. Spatial separation of TRU and U3 in the Th-fueled system renders further improvement by hardening the neutron spectrum in the TRU and softening it in the U3. This improves the TRU η and increases the negative MDC contribution from reduced thermal fission in U3. (authors)

  16. Hysteresis-free high rate reactive sputtering of niobium oxide, tantalum oxide, and aluminum oxide

    SciTech Connect (OSTI)

    Srhammar, Erik, E-mail: erik.sarhammar@angstrom.uu.se; Berg, Sren; Nyberg, Tomas [Department of Solid State Electronics, The ngstrm Laboratory, Uppsala University, Box 534, SE-751 21 Uppsala (Sweden)

    2014-07-01

    This work reports on experimental studies of reactive sputtering from targets consisting of a metal and its oxide. The composition of the targets varied from pure metal to pure oxide of Al, Ta, and Nb. This combines features from both the metal target and oxide target in reactive sputtering. If a certain relation between the metal and oxide parts is chosen, it may be possible to obtain a high deposition rate, due to the metal part, and a hysteresis-free process, due to the oxide part. The aim of this work is to quantify the achievable boost in oxide deposition rate from a hysteresis-free process by using a target consisting of segments of a metal and its oxide. Such an increase has been previously demonstrated for Ti using a homogeneous substoichiometric target. The achievable gain in deposition rate depends on transformation mechanisms from oxide to suboxides due to preferential sputtering of oxygen. Such mechanisms are different for different materials and the achievable gain is therefore material dependent. For the investigated materials, the authors have demonstrated oxide deposition rates that are 1.510 times higher than what is possible from metal targets in compound mode. However, although the principle is demonstrated for oxides of Al, Ta, and Nb, a similar behavior is expected for most oxides.

  17. Multiphase flow and multicomponent reactive transport model of the ventilation experiment in Opalinus clay

    SciTech Connect (OSTI)

    Zheng, L.; Samper, J.; Montenegro, L.; Major, J.C.

    2008-10-15

    During the construction and operational phases of a high-level radioactive waste (HLW) repository constructed in a clay formation, ventilation of underground drifts will cause desaturation and oxidation of the rock. The Ventilation Experiment (VE) was performed in a 1.3 m diameter unlined horizontal microtunnel on Opalinus clay at Mont Terri underground research laboratory in Switzerland to evaluate the impact of desaturation on rock properties. A multiphase flow and reactive transport model of VE is presented here. The model accounts for liquid, vapor and air flow, evaporation/condensation and multicomponent reactive solute transport with kinetic dissolution of pyrite and siderite and local-equilibrium dissolution/precipitation of calcite, ferrihydrite, dolomite, gypsum and quartz. Model results reproduce measured vapor flow, liquid pressure and hydrochemical data and capture the trends of measured relative humidities, although such data are slightly overestimated near the rock interface due to uncertainties in the turbulence factor. Rock desaturation allows oxygen to diffuse into the rock and triggers pyrite oxidation, dissolution of calcite and siderite, precipitation of ferrihydrite, dolomite and gypsum and cation exchange. pH in the unsaturated rock varies from 7.8 to 8 and is buffered by calcite. Computed changes in the porosity and the permeability of Opalinus clay in the unsaturated zone caused by oxidation and mineral dissolution/precipitation are smaller than 5%. Therefore, rock properties are not expected to be affected significantly by ventilation of underground drifts during construction and operational phases of a HLW repository in clay.

  18. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions

    SciTech Connect (OSTI)

    Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly; Kim, Young Jin; Jardine, Philip M; Watson, David B

    2007-01-01

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

  19. CX-007659: Categorical Exclusion Determination

    Broader source: Energy.gov [DOE]

    Installation of a Two 3-megavolt Ampere Reactive Capacitor Banks on a New Concrete Pad in A-Area CX(s) Applied: B1.7 Date: 11/30/2011 Location(s): South Carolina Offices(s): Savannah River Operations Office

  20. Assessment of Controlling Processes for Field-Scale Uranium Reactive Transport under Highly Transient Flow Conditions

    SciTech Connect (OSTI)

    Ma, Rui; Zheng, Chunmiao; Liu, Chongxuan; Greskowiak, Janek; Prommer, Henning; Zachara, John M.

    2014-02-13

    This paper presents the results of a comprehensive model-based analysis of a uranium tracer test conducted at the U.S Department of Energy Hanford 300 Area (300A) IFRC site. A three-dimensional multi-component reactive transport model was employed to assess the key factors and processes that control the field-scale uranium reactive transport. Taking into consideration of relevant physical and chemical processes, the selected conceptual/numerical model replicates the spatial and temporal variations of the observed U(VI) concentrations reasonably well in spite of the highly complex field conditions. A sensitivity analysis was performed to interrogate the relative importance of various processes and factors for reactive transport of U(VI) at the field-scale. The results indicate that multi-rate U(VI) sorption/desorption, U(VI) surface complexation reactions, and initial U(VI) concentrations were the most important processes and factors controlling U(VI) migration. On the other hand, cation exchange reactions, the choice of the surface complexation model, and dual-domain mass transfer processes, which were previously identified to be important in laboratory experiments, played less important roles under the field-scale experimental condition at the 300A site. However, the model simulations also revealed that the groundwater chemistry was relatively stable during the uranium tracer experiment and therefore presumably not dynamic enough to appropriately assess the effects of ion exchange reaction and the choice of surface complexation models on U(VI) sorption and desorption. Furthermore, it also showed that the field experimental duration (16 days) was not sufficiently long to precisely assess the role of a majority of the sorption sites that were accessed by slow kinetic processes within the dual domain model. The sensitivity analysis revealed the crucial role of the intraborehole flow that occurred within the long-screened monitoring wells and thus significantly affected both field-scale measurements and simulated U(VI) concentrations as a combined effect of aquifer heterogeneity and highly dynamic flow conditions. Overall, this study, which provides one of the few detailed and highly data-constrained uranium transport simulations, highlights the difference in controlling processes between laboratory and field scale that prevent a simple direct upscaling of laboratory-scale models.

  1. QUANTIFICATION OF FUGITIVE REACTIVE ALKENE EMISSIONS FROM PETROCHEMICAL PLANTS WITH PERFLUOROCARBON TRACERS.

    SciTech Connect (OSTI)

    SENUM,G.I.; DIETZ,R.N.

    2004-06-30

    Recent studies demonstrate the impact of fugitive emissions of reactive alkenes on the atmospheric chemistry of the Houston Texas metropolitan area (1). Petrochemical plants located in and around the Houston area emit atmospheric alkenes, such as ethene, propene and 1,3-butadiene. The magnitude of emissions is a major uncertainty in assessing their effects. Even though the petrochemical industry reports that fugitive emissions of alkenes have been reduced to less than 0.1% of daily production, recent measurement data, obtained during the TexAQS 2000 experiment indicates that emissions are perhaps a factor of ten larger than estimated values. Industry figures for fugitive emissions are based on adding up estimated emission factors for every component in the plant to give a total estimated emission from the entire facility. The dramatic difference between estimated and measured rates indicates either that calculating emission fluxes by summing estimates for individual components is seriously flawed, possibly due to individual components leaking well beyond their estimated tolerances, that not all sources of emissions for a facility are being considered in emissions estimates, or that there are known sources of emissions that are not being reported. This experiment was designed to confirm estimates of reactive alkene emissions derived from analysis of the TexAQS 2000 data by releasing perfluorocarbon tracers (PFTs) at a known flux from a petrochemical plant and sampling both the perfluorocarbon tracer and reactive alkenes downwind using the Piper-Aztec research aircraft operated by Baylor University. PFTs have been extensively used to determine leaks in pipelines, air infiltration in buildings, and to characterize the transport and dispersion of air parcels in the atmosphere. Over 20 years of development by the Tracer Technology Center (TTC) has produced a range of analysis instruments, field samplers and PFT release equipment that have been successfully deployed in a large variety of experiments. PFTs are inert, nontoxic, noncombustible and nonreactive. Up to seven unique PFTs can be simultaneously released, sampled and analyzed and the technology is well suited for determining emission fluxes from large petrochemical facilities. The PFT experiment described here was designed to quantitate alkene emissions from a single petrochemical facility, but such experiments could be applied to other industrial sources or groups of sources in the Houston area.

  2. Geophysical monitoring and reactive transport modeling of ureolytically-driven calcium carbonate precipitation

    SciTech Connect (OSTI)

    Wu, Y.; Ajo-Franklin, J.B.; Spycher, N.; Hubbard, S.S.; Zhang, G.; Williams, K.H.; Taylor, J.; Fujita, Y.; Smith, R.

    2011-07-15

    Ureolytically-driven calcium carbonate precipitation is the basis for a promising in-situ remediation method for sequestration of divalent radionuclide and trace metal ions. It has also been proposed for use in geotechnical engineering for soil strengthening applications. Monitoring the occurrence, spatial distribution, and temporal evolution of calcium carbonate precipitation in the subsurface is critical for evaluating the performance of this technology and for developing the predictive models needed for engineering application. In this study, we conducted laboratory column experiments using natural sediment and groundwater to evaluate the utility of geophysical (complex resistivity and seismic) sensing methods, dynamic synchrotron x-ray computed tomography (micro-CT), and reactive transport modeling for tracking ureolytically-driven calcium carbonate precipitation processes under site relevant conditions. Reactive transport modeling with TOUGHREACT successfully simulated the changes of the major chemical components during urea hydrolysis. Even at the relatively low level of urea hydrolysis observed in the experiments, the simulations predicted an enhanced calcium carbonate precipitation rate that was 3-4 times greater than the baseline level. Reactive transport modeling results, geophysical monitoring data and micro-CT imaging correlated well with reaction processes validated by geochemical data. In particular, increases in ionic strength of the pore fluid during urea hydrolysis predicted by geochemical modeling were successfully captured by electrical conductivity measurements and confirmed by geochemical data. The low level of urea hydrolysis and calcium carbonate precipitation suggested by the model and geochemical data was corroborated by minor changes in seismic P-wave velocity measurements and micro-CT imaging; the latter provided direct evidence of sparsely distributed calcium carbonate precipitation. Ion exchange processes promoted through NH{sub 4}{sup +} production during urea hydrolysis were incorporated in the model and captured critical changes in the major metal species. The electrical phase increases were potentially due to ion exchange processes that modified charge structure at mineral/water interfaces. Our study revealed the potential of geophysical monitoring for geochemical changes during urea hydrolysis and the advantages of combining multiple approaches to understand complex biogeochemical processes in the subsurface.

  3. Geophysical Monitoring and Reactive Transport Modeling of Ureolytically-Driven Calcium Carbonate Precipitation

    SciTech Connect (OSTI)

    Yuxin Wu; Jonathan B. Ajo-Franklin; Nicolas Spycher; Susan S. Hubbard; Guoxiang Zhang; Kenneth H. Williams; Joanna Taylor; Yoshiko Fujita; Robert Smith

    2011-09-01

    Ureolytically-driven calcium carbonate precipitation is the basis for a promising in-situ remediation method for sequestration of divalent radionuclide and trace metal ions. It has also been proposed for use in geotechnical engineering for soil strengthening applications. Monitoring the occurrence, spatial distribution, and temporal evolution of calcium carbonate precipitation in the subsurface is critical for evaluating the performance of this technology and for developing the predictive models needed for engineering application. In this study, we conducted laboratory column experiments using natural sediment and groundwater to evaluate the utility of geophysical (complex resistivity and seismic) sensing methods, dynamic synchrotron x-ray computed tomography (micro-CT), and reactive transport modeling for tracking ureolytically-driven calcium carbonate precipitation processes under site relevant conditions. Reactive transport modeling with TOUGHREACT successfully simulated the changes of the major chemical components during urea hydrolysis. Even at the relatively low level of urea hydrolysis observed in the experiments, the simulations predicted an enhanced calcium carbonate precipitation rate that was 3-4 times greater than the baseline level. Reactive transport modeling results, geophysical monitoring data and micro-CT imaging correlated well with reaction processes validated by geochemical data. In particular, increases in ionic strength of the pore fluid during urea hydrolysis predicted by geochemical modeling were successfully captured by electrical conductivity measurements and confirmed by geochemical data. The low level of urea hydrolysis and calcium carbonate precipitation suggested by the model and geochemical data was corroborated by minor changes in seismic P-wave velocity measurements and micro-CT imaging; the latter provided direct evidence of sparsely distributed calcium carbonate precipitation. Ion exchange processes promoted through NH4+ production during urea hydrolysis were incorporated in the model and captured critical changes in the major metal species. The electrical phase increases were potentially due to ion exchange processes that modified charge structure at mineral/water interfaces. Our study revealed the potential of geophysical monitoring for geochemical changes during urea hydrolysis and the advantages of combining multiple approaches to understand complex biogeochemical processes in the subsurface.

  4. Performance Assessment and Recommendations for Rejuvenation of a Permeable Reactive Barrier: Cotter Corporation’s Cañon City, Colorado, Uranium Mill

    Broader source: Energy.gov [DOE]

    Performance Assessment and Recommendations for Rejuvenation of a Permeable Reactive Barrier: Cotter Corporation’s Canon City, Colorado, Uranium Mill (April 2005)

  5. Performance Assessment and Recommendations for Rejuvenation of a Permeable Reactive Barrier: Cotter Corporation’s Cañon City, Colorado, Uranium Mill

    Broader source: Energy.gov [DOE]

    Performance Assessment and Recommendations for Rejuvenation of a Permeable Reactive Barrier: Cotter Corporation’s Cañon City, Colorado, Uranium Mill

  6. Method for cracking hydrocarbon compositions using a submerged reactive plasma system

    DOE Patents [OSTI]

    Kong, Peter C. (Idaho Falls, ID)

    1997-01-01

    A method for cracking a liquid hydrocarbon composition (e.g. crude oil) to produce a cracked hydrocarbon product. A liquid hydrocarbon composition is initially provided. An electrical arc is generated directly within the hydrocarbon composition so that the arc is entirely submerged in the composition. Arc generation is preferably accomplished using a primary and secondary electrode each having a first end submerged in the composition. The first ends of the electrodes are separated from each other to form a gap therebetween. An electrical potential is then applied to the electrodes to generate the arc within the gap. A reactive gas is thereafter delivered to the arc which forms a bubble around the arc. Gas delivery may be accomplished by providing a passageway through each electrode and delivering the gas through the passageways. The arc and gas cooperate to produce a plasma which efficiently cracks the hydrocarbon composition.

  7. Reactive triblock polymers from tandem ring-opening polymerization for nanostructured vinyl thermosets

    SciTech Connect (OSTI)

    Amendt, Mark A.; Pitet, Louis M.; Moench, Sarah; Hillmyer, Marc A.

    2013-03-07

    Multiply functional hydroxyl telechelic poly(cyclooctene-s-5-norbornene-2-methylene methacrylate) was synthesized by ring opening metathesis (co)polymerization of cis-cyclooctene and 5-norbornene-2-methylene methacrylate using the second generation Grubbs catalyst in combination with a symmetric chain transfer agent bearing hydroxyl functionality. The resulting hydroxyl-telechelic polymer was used as a macroinitiator for the ring opening transesterification polymerization of d,l-lactide to form reactive poly(lactide)-b-poly(cyclooctene-s-5-norbornene-2-methylene methacrylate)-b-poly(lactide) triblock polymers. Subsequently, the triblocks were crosslinked by free radical copolymerization with several vinyl monomers including styrene, divinylbenzene, methyl methacrylate, and ethyleneglycol dimethacrylate. Certain conditions led to optically transparent thermosets with mesoscale phase separation as evidenced by small angle X-ray scattering, differential scanning calorimetry and transmission electron microscopy. Disordered, bicontinuous structures with nanoscopic domains were generated in several cases, rendering the samples attractive for size-selective membrane applications.

  8. Effects of reactive element additions and sulfur removal on the oxidation behavior of FECRAL alloys

    SciTech Connect (OSTI)

    Stasik, M.C.; Pettit, F.S.; Meier, G.H. . Dept. of Materials Science and Engineering); Ashary, A. ); Smialek, J.L. )

    1994-12-15

    The results of this study have shown that desulfurization of FeCrAl alloys by hydrogen annealing can result in improvements in cyclic oxidation comparable to that achieved by doping with reactive elements. Moreover, specimens of substantial thicknesses can be effectively desulfurized because of the high diffusivity of sulfur in bcc iron alloys. The results have also shown that there is less stress generation during the cyclic oxidation of Y-doped FeCrAl compared to Ti-doped or desulfurized FeCrAl. This indicates that the growth mechanism, as well as the strength of the oxide/alloy interface, influences the ultimate oxidation morphology and stress state which will certainly affect the length of time the alumina remains protective.

  9. Reduced yield stress for zirconium exposed to iodine: Reactive force field simulation

    SciTech Connect (OSTI)

    Rossi, Matthew L.; Taylor, Christopher D.; van Duin, Adri C. T.

    2014-11-04

    Iodine-induced stress-corrosion cracking (ISCC), a known failure mode for nuclear fuel cladding, occurs when iodine generated during the irradiation of a nuclear fuel pellet escapes the pellet through diffusion or thermal cracking and chemically interacts with the inner surface of the clad material, inducing a subsequent effect on the cladding’s resistance to mechanical stress. To complement experimental investigations of ISCC, a reactive force field (ReaxFF) compatible with the Zr-I chemical and materials systems has been developed and applied to simulate the impact of iodine exposure on the mechanical strength of the material. The study shows that the material’s resistance to stress (as captured by the yield stress of a high-energy grain boundary) is related to the surface coverage of iodine, with the implication that ISCC is the result of adsorption-enhanced decohesion.

  10. Organic/inorganic nanocomposites, methods of making, and uses as a permeable reactive barrier

    DOE Patents [OSTI]

    Harrup, Mason K.; Stewart, Frederick F.

    2007-05-15

    Nanocomposite materials having a composition including an inorganic constituent, a preformed organic polymer constituent, and a metal ion sequestration constituent are disclosed. The nanocomposites are characterized by being single phase, substantially homogeneous materials wherein the preformed polymer constituent and the inorganic constituent form an interpenetrating network with each other. The inorganic constituent may be an inorganic oxide, such as silicon dioxide, formed by the in situ catalyzed condensation of an inorganic precursor in the presence of the solvated polymer and metal ion sequestration constituent. The polymer constituent may be any hydrophilic polymer capable of forming a type I nanocomposite such as, polyacrylonitrile (PAN), polyethyleneoxide (PEO), polyethylene glycol (PEG), polyvinyl acetate (PVAc), polyvinyl alcohol (PVA), and combinations thereof. Nanocomposite materials of the present invention may be used as permeable reactive barriers (PRBs) to remediate contaminated groundwater. Methods for making nanocomposite materials, PRB systems, and methods of treating groundwater are also disclosed.

  11. Method for cracking hydrocarbon compositions using a submerged reactive plasma system

    DOE Patents [OSTI]

    Kong, P.C.

    1997-05-06

    A method is described for cracking a liquid hydrocarbon composition (e.g. crude oil) to produce a cracked hydrocarbon product. A liquid hydrocarbon composition is initially provided. An electrical arc is generated directly within the hydrocarbon composition so that the arc is entirely submerged in the composition. Arc generation is preferably accomplished using a primary and secondary electrode each having a first end submerged in the composition. The first ends of the electrodes are separated from each other to form a gap there between. An electrical potential is then applied to the electrodes to generate the arc within the gap. A reactive gas is thereafter delivered to the arc which forms a bubble around the arc. Gas delivery may be accomplished by providing a passageway through each electrode and delivering the gas through the passageways. The arc and gas cooperate to produce a plasma which efficiently cracks the hydrocarbon composition. 6 figs.

  12. Chemical reactivity testing for the National Spent Nuclear Fuel Program. Revision 2

    SciTech Connect (OSTI)

    Koester, L.W.

    2000-02-08

    This quality assurance project plan (QAPjP) summarizes requirements used by Lockheed Martin Energy Systems, Incorporated (LMES) Development Division at Y-12 for conducting chemical reactivity testing of Department of Energy (DOE) owned spent nuclear fuel, sponsored by the National Spent Nuclear Fuel Program (NSNFP). The requirements are based on the NSNFP Statement of work PRO-007 (Statement of Work for Laboratory Determination of Uranium Hydride Oxidation Reaction Kinetics.) This QAPjP will utilize the quality assurance program at Y-12, Y60-101PD, Quality Program Description, and existing implementing procedures for the most part in meeting the NSNFP Statement of Work PRO-007 requirements, exceptions will be noted. The project consists of conducting three separate series of related experiments, ''Passivation of Uranium Hydride Powder With Oxygen and Water'', '''Passivation of Uranium Hydride Powder with Surface Characterization'', and ''Electrochemical Measure of Uranium Hydride Corrosion Rate''.

  13. Methods for modeling impact-induced reactivity changes in small reactors.

    SciTech Connect (OSTI)

    Tallman, Tyler N.; Radel, Tracy E.; Smith, Jeffrey A.; Villa, Daniel L.; Smith, Brandon M.; Radel, Ross F.; Lipinski, Ronald J.; Wilson, Paul Philip Hood

    2010-10-01

    This paper describes techniques for determining impact deformation and the subsequent reactivity change for a space reactor impacting the ground following a potential launch accident or for large fuel bundles in a shipping container following an accident. This technique could be used to determine the margin of subcriticality for such potential accidents. Specifically, the approach couples a finite element continuum mechanics model (Pronto3D or Presto) with a neutronics code (MCNP). DAGMC, developed at the University of Wisconsin-Madison, is used to enable MCNP geometric queries to be performed using Pronto3D output. This paper summarizes what has been done historically for reactor launch analysis, describes the impact criticality analysis methodology, and presents preliminary results using representative reactor designs.

  14. Studies on optoelectronic properties of DC reactive magnetron sputtered chromium doped CdO thin films

    SciTech Connect (OSTI)

    Hymavathi, B. Rao, T. Subba; Kumar, B. Rajesh

    2014-10-15

    Cr doped CdO thin films were deposited on glass substrates by DC reactive magnetron sputtering method and subsequently annealed from 200 °C to 500 °C. X-ray diffraction analysis showed that the films exhibit (1 1 1) preferred orientation. The optical transmittance of the films increases from 64% to 88% with increasing annealing temperature. The optical band gap values were found to be decreased from 2.77 to 2.65 eV with the increase of annealing temperature. The decrease in optical band gap energy with increasing annealing temperature can be attributed to improvement in the crystallinity of the films and may also be due to quantum confinement effect. A minimum resistivity of 2.23 × 10{sup −4} Ω.cm and sheet resistance of 6.3 Ω/sq is obtained for Cr doped CdO film annealed at 500 °C.

  15. Modeling carbon nanotube growth on the catalyst-substrate surface subjected to reactive plasma [

    SciTech Connect (OSTI)

    Tewari, Aarti; Sharma, Suresh C.

    2014-06-15

    The paper presents a theoretical model to study the growth of the carbon nanotube (CNT) on the catalyst substrate surface subjected to reactive plasma. The charging rate of the CNT, kinetics of electron, ions and neutral atoms, the growth rate of the CNT because of diffusion and accretion of ions on the catalyst nanoparticle inclusion of the issue of the plasma sheath is undertaken in the present model. Numerical calculations on the effect of ion density and temperature and the substrate bias on the growth of the CNT have been carried out for typical glow discharge plasma parameters. It is found that the height of CNT increases with the ion density of carbon ions and radius of CNT decreases with hydrogen ion density. The substrate bias also affects the growth rate of the CNT. The field emission characteristics from the CNTs can be analyzed from the results obtained.

  16. Utility of reactively sputtered CuN{sub x} films in spintronics devices

    SciTech Connect (OSTI)

    Fang Yeyu; Persson, J.; Zha, C.; Willman, J.; Miller, Casey W.; Aakerman, Johan

    2012-04-01

    We have studied nitrified copper (CuN{sub x}) thin films grown by reactive sputtering in the context of spintronic devices. The Ar-to-N{sub 2} flow ratio enables tunability of the electrical resistivity and surface roughness of the CuN{sub x} films, with the former increasing to nearly 20 times that of Cu, and the latter reduced to the atomic scale. Incorporating this into a Ta/CuN{sub x}/Ta seed stack for spin valves improves the current-in-plane (CIP) magnetoresistance; maximum magnetoresistance results with CuN{sub x} seed layer and Cu interlayer. Finally, finite element modeling results are presented that suggest the use of CuN{sub x} in nanocontact spin torque oscillators can enhance current densities by limiting the current spread through the device. This may positively impact threshold currents, power requirements, and device reliability.

  17. Boron-carbide-aluminum and boron-carbide-reactive metal cermets

    DOE Patents [OSTI]

    Halverson, Danny C.; Pyzik, Aleksander J.; Aksay, Ilhan A.

    1986-01-01

    Hard, tough, lightweight boron-carbide-reactive metal composites, particularly boron-carbide-aluminum composites, are produced. These composites have compositions with a plurality of phases. A method is provided, including the steps of wetting and reacting the starting materials, by which the microstructures in the resulting composites can be controllably selected. Starting compositions, reaction temperatures, reaction times, and reaction atmospheres are parameters for controlling the process and resulting compositions. The ceramic phases are homogeneously distributed in the metal phases and adhesive forces at ceramic-metal interfaces are maximized. An initial consolidation step is used to achieve fully dense composites. Microstructures of boron-carbide-aluminum cermets have been produced with modulus of rupture exceeding 110 ksi and fracture toughness exceeding 12 ksi.sqroot.in. These composites and methods can be used to form a variety of structural elements.

  18. Tuning Reactivity and Electronic Properties through Ligand Reorganization within a Cerium Heterobimetallic Framework

    SciTech Connect (OSTI)

    Robinson, Jerome R.; Gordon, Zachary; Booth, Corwin H.; Carroll, Patrick J.; Walsh, Patrick J.; Schelter, Eric J.

    2014-06-24

    Cerium compounds have played vital roles in organic, inorganic, and materials chemistry due to their reversible redox chemistry between trivalent and tetravalent oxidation states. However, attempts to rationally access molecular cerium complexes in both oxidation states have been frustrated by unpredictable reactivity in cerium(III) oxidation chemistry. Such oxidation reactions are limited by steric saturation at the metal ion, which can result in high energy activation barriers for electron transfer. An alternative approach has been realized using a rare earth/alkali metal/1,1'-BINOLate (REMB) heterobimetallic framework, which uses redox-inactive metals within the secondary coordination sphere to control ligand reorganization. The rational syntheses of functionalized cerium(IV) products and a mechanistic examination of the role of ligand reorganization in cerium(III) oxidation are presented.

  19. Catalytic reactive separation system for energy-efficient production of cumene

    DOE Patents [OSTI]

    Buelna, Genoveva; Nenoff, Tina M.

    2009-07-28

    The present invention relates to an atmospheric pressure, reactive separation column packed with a solid acid zeolite catalyst for producing cumene from the reaction of benzene with propylene. Use of this un-pressurized column, where simultaneous reaction and partial separation occur during cumene production, allow separation of un-reacted, excess benzene from other products as they form. This high-yielding, energy-efficient system allows for one-step processing of cumene, with reduced need for product purification. Reacting propylene and benzene in the presence of beta zeolite catalysts generated a selectivity greater than 85% for catalytic separation reactions at a reaction temperature of 115 degrees C and at ambient pressure. Simultaneously, up to 76% of un-reacted benzene was separated from the product; which could be recycled back to the reactor for re-use.

  20. Method for atmospheric pressure reactive atom plasma processing for surface modification

    DOE Patents [OSTI]

    Carr, Jeffrey W.

    2009-09-22

    Reactive atom plasma processing can be used to shape, polish, planarize and clean the surfaces of difficult materials with minimal subsurface damage. The apparatus and methods use a plasma torch, such as a conventional ICP torch. The workpiece and plasma torch are moved with respect to each other, whether by translating and/or rotating the workpiece, the plasma, or both. The plasma discharge from the torch can be used to shape, planarize, polish, and/or clean the surface of the workpiece, as well as to thin the workpiece. The processing may cause minimal or no damage to the workpiece underneath the surface, and may involve removing material from the surface of the workpiece.

  1. Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

    SciTech Connect (OSTI)

    Dumpala, Santoshrupa; Broderick, Scott R.; Rajan, Krishna; Khalilov, Umedjon; Neyts, Erik C.; Duin, Adri C. T. van; Provine, J; Howe, Roger T.

    2015-01-05

    In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO{sub 2} and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature.

  2. Structural and thermal properties of nanocrystalline CuO synthesized by reactive magnetron sputtering

    SciTech Connect (OSTI)

    Verma, M.; Gupta, V. K.; Gautam, Y. K.; Dave, V.; Chandra, R.

    2014-01-28

    Recent research has shown immense application of metal oxides like CuO, MgO, CaO, Al{sub 2}O{sub 3}, etc. in different areas which includes chemical warfare agents, medical drugs, magnetic storage media and solar energy transformation. Among the metal oxides, CuO nanoparticles are of special interest because of their excellent gas sensing and catalytic properties. In this paper we report structural and thermal properties of CuO synthesized by reactive magnetron DC sputtering. The synthesized nanoparticles were characterized by X-ray diffractometer. The XRD result reveals that as DC power increased from 30W to 80W, size of the CuO nanoparticles increased. The same results have been verified through TEM analysis. Thermal properties of these particles were studied using thermogravimetry.

  3. Reduced yield stress for zirconium exposed to iodine: Reactive force field simulation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rossi, Matthew L.; Taylor, Christopher D.; van Duin, Adri C. T.

    2014-11-04

    Iodine-induced stress-corrosion cracking (ISCC), a known failure mode for nuclear fuel cladding, occurs when iodine generated during the irradiation of a nuclear fuel pellet escapes the pellet through diffusion or thermal cracking and chemically interacts with the inner surface of the clad material, inducing a subsequent effect on the cladding’s resistance to mechanical stress. To complement experimental investigations of ISCC, a reactive force field (ReaxFF) compatible with the Zr-I chemical and materials systems has been developed and applied to simulate the impact of iodine exposure on the mechanical strength of the material. The study shows that the material’s resistance tomore » stress (as captured by the yield stress of a high-energy grain boundary) is related to the surface coverage of iodine, with the implication that ISCC is the result of adsorption-enhanced decohesion.« less

  4. Modular High-Temperature Gas-Cooled Reactor short term thermal response to flow and reactivity transients

    SciTech Connect (OSTI)

    Cleveland, J.C.

    1988-01-01

    The analyses reported here have been conducted at the Oak Ridge National Laboratory (ORNL) for the US Nuclear Regulatory Commission's (NRC's) Division of Regulatory Applications of the Office of Nuclear Regulatory Research. The short-term thermal response of the Modular High-Temperature Gas-Cooled Reactor (MHTGR) is analyzed for a range of flow and reactivity transients. These include loss of forced circulation (LOFC) without scram, moisture ingress, spurious withdrawal of a control rod group, hypothetical large and rapid positive reactivity insertion, and a rapid core cooling event. The coupled heat transfer-neutron kinetics model is also described.

  5. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent. Quarterly technical progress report 8, July--September 1988

    SciTech Connect (OSTI)

    Jha, M.C.; Berggren, M.H.

    1988-11-14

    AMAX Research & Development Center (AMAX R&D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  6. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent. Quarterly technical progress report 9, October--December 1988

    SciTech Connect (OSTI)

    Jha, M.C.; Berggren, M.H.

    1989-03-06

    AMAX Research & Development Center (AMAX R&D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  7. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent. Quarterly technical progress report No. 3, April--June 1987

    SciTech Connect (OSTI)

    Jha, M.C.; Baltich, L.K.; Berggren, M.H.

    1987-08-28

    AMAX Research & Development Center (AMAX R&D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  8. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent. Quarterly technical progress report 2, January--March 1987

    SciTech Connect (OSTI)

    Jha, M.C.; Baltich, L.K.; Berggren, M.H.

    1987-05-18

    AMAX Research & Development Center (AMAX R&D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  9. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent. Volume 1, Bench-scale testing and analysis

    SciTech Connect (OSTI)

    Jha, M.C.; Berggren, M.H.

    1989-05-02

    AMAX Research & Development Center (AMAX R&D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  10. Enhanced durability and reactivity for zinc ferrite desulfurization sorbent. Quarterly technical progress report 7, April--June 1988

    SciTech Connect (OSTI)

    Jha, M.C.; Berggren, M.H.

    1988-08-19

    AMAX Research & Development Center (AMAX R&D) has been investigating methods for enhancing the reactivity and durability of the zinc ferrite desulfurization sorbent. Zinc ferrite sorbents are intended for use in desulfurization of hot coal gas in integrated gasification combined cycle (IGCC) or molten carbonate fuel cell (MCFC) applications. For the present program, the reactivity of the sorbent may be defined as its sulfur sorption capacity at the breakthrough point and at saturation in a bench-scale, fixed-bed reactor. Durability may be defined as the ability of the sorbent to maintain important physical characteristics such As size, strength, and specific surface area during 10 cycles of sulfidation and oxidation.

  11. Internal neutronics-temperature coupling in Serpent 2 - Reactivity differences resulting from choice of material property correlations

    SciTech Connect (OSTI)

    Valtavirta, V. [VTT Technical Research Centre of Finland, P.O. Box 1000, FI-02044 VTT (Finland)

    2013-07-01

    This paper describes the unique way of simultaneously solving the power and temperature distributions of a nuclear system with the Monte Carlo neutron transport code Serpent 2. The coupled solution is achieved through the implementation of an internal temperature solver and material property correlations in the code. The program structure is reviewed concerning the temperature solver and the internal correlations as well as the internal coupling between these two and the neutron transport part. To estimate the reactivity differences resulting from correlation choices a simple pin-cell case has been calculated. It is established, that some correlation choices may result in difference in reactivity of approximately 100 pcm. (authors)

  12. Coupled reactive mass transport and fluid flow: Issues in model verification

    SciTech Connect (OSTI)

    Freedman, Vicky L.; Ibaraki, Motomu

    2003-01-03

    Model verification and validation are both important steps in the development of reactive transport models. In this paper, a distinction is made between verification and validation, and the focus is on codifying the issues of verification for a numerical, reactive transport flow model. First, the conceptual basis of model verification is reviewed, which shows that verification should be understood as a first step in model development, and be followed by a protocol that assures that the model accurately represents system behavior. Second, commonly used procedures and methods of model verification are presented. In the third part of this paper, an intercomparison of models is used to demonstrate that model verification can be performed despite differences in hydrogeochemical transport code formulations. Results of an example simulation of transport are presented in which the numerical model is tested against other hydrogeochemical codes. Different kinetic formulations between solid and aqueous phases used among numerical models complicates model verification. This test problem involves uranium transport under conditions of varying pH and oxidation potential, with reversible precipitation of calcium uranate and coffinite. Results between the different hydrogeochemical transport codes show differences in oxidation potentials, but similarities in mineral assemblages and aqueous transport patterns. Because model verification can be further complicated by differences in the approach for solving redox problems, a comparison of a fugacity approach to both the external approach (based on hypothetical electron activity) and effective internal approach (based on conservation of electrons) is performed. The comparison demonstrates that the oxygen fugacity approach produces different redox potentials and mineral assemblages than both the effective internal and external approaches.

  13. A sequential partly iterative approach for multicomponent reactive transport with CORE2D

    SciTech Connect (OSTI)

    Samper, J.; Xu, T.; Yang, C.

    2008-11-01

    CORE{sup 2D} V4 is a finite element code for modeling partly or fully saturated water flow, heat transport and multicomponent reactive solute transport under both local chemical equilibrium and kinetic conditions. It can handle coupled microbial processes and geochemical reactions such as acid-base, aqueous complexation, redox, mineral dissolution/precipitation, gas dissolution/exsolution, ion exchange, sorption via linear and nonlinear isotherms, sorption via surface complexation. Hydraulic parameters may change due to mineral precipitation/dissolution reactions. Coupled transport and chemical equations are solved by using sequential iterative approaches. A sequential partly-iterative approach (SPIA) is presented which improves the accuracy of the traditional sequential noniterative approach (SNIA) and is more efficient than the general sequential iterative approach (SIA). While SNIA leads to a substantial saving of computing time, it introduces numerical errors which are especially large for cation exchange reactions. SPIA improves the efficiency of SIA because the iteration between transport and chemical equations is only performed in nodes with a large mass transfer between solid and liquid phases. The efficiency and accuracy of SPIA are compared to those of SIA and SNIA using synthetic examples and a case study of reactive transport through the Llobregat Delta aquitard in Spain. SPIA is found to be as accurate as SIA while requiring significantly less CPU time. In addition, SPIA is much more accurate than SNIA with only a minor increase in computing time. A further enhancement of the efficiency of SPIA is achieved by improving the efficiency of the Newton-Raphson method used for solving chemical equations. Such an improvement is obtained by working with increments of log-concentrations and ignoring the terms of the Jacobian matrix containing derivatives of activity coefficients. A proof is given for the symmetry and non-singularity of the Jacobian matrix. Numerical analyses performed with synthetic examples confirm that these modifications improve the efficiency and convergence of the iterative algorithm.

  14. Quantum Theory of (H,H{Sub 2}) Scattering: Approximate Treatments of Reactive Scattering

    DOE R&D Accomplishments [OSTI]

    Tang, K. T.; Karplus, M.

    1970-10-01

    A quantum mechanical study is made of reactive scattering in the (H, H{sub 2}) system. The problem is formulated in terms of a form of the distorted-wave Born approximation (DWBA) suitable for collisions in which all particles have finite mass. For certain incident energies, differential and total cross sections, as well as other attributes of the reactive collisions, (e.g. reaction configuration), are determined. Two limiting models in the DWBA formulation are compared; in one, the molecule is unperturbed by the incoming atom and in the other, the molecule adiabatically follows the incoming atom. For thermal incident energies and semi-empirical interaction potential employed, the adiabatic model seems to be more appropriate. Since the DWBA method is too complicated for a general study of the (H, H{sub 2}) reaction, a much simpler approximation method, the “linear model” is developed. This model is very different in concept from treatments in which the three atoms are constrained to move on a line throughout the collision. The present model includes the full three-dimensional aspect of the collision and it is only the evaluation of the transition matrix element itself that is simplified. It is found that the linear model, when appropriately normalized, gives results in good agreement with that of the DWBA method. By application of this model, the energy dependence, rotational state of dependence and other properties of the total and differential reactions cross sections are determined. These results of the quantum mechanical treatment are compared with the classical calculation for the same potential surface. The most important result is that, in agreement with the classical treatment, the differential cross sections are strongly backward peaked at low energies and shifts in the forward direction as the energy increases. Finally, the implications of the present calculations for a theory of chemical kinetics are discussed.

  15. Characterization of the chemical reactivity and nephrotoxicity of N-acetyl-S-(1,2-dichlorovinyl)-L-cysteine sulfoxide, a potential reactive metabolite of trichloroethylene

    SciTech Connect (OSTI)

    Irving, Roy M.; Pinkerton, Marie E.; Elfarra, Adnan A.

    2013-02-15

    N-Acetyl-S-(1,2-dichlorovinyl)-L-cysteine (NA-DCVC) has been detected in the urine of humans exposed to trichloroethylene and its related sulfoxide, N-acetyl-S-(1,2-dichlorovinyl)-L-cysteine sulfoxide (NA-DCVCS), has been detected as hemoglobin adducts in blood of rats dosed with S-(1,2-dichlorovinyl)-L-cysteine (DCVC) or S-(1,2-dichlorovinyl)-L-cysteine sulfoxide (DCVCS). Because the in vivo nephrotoxicity of NA-DCVCS was unknown, in this study, male SpragueDawley rats were dosed (i.p.) with 230 ?mol/kg b.w. NA-DCVCS or its potential precursors, DCVCS or NA-DCVC. At 24 h post treatment, rats given NA-DCVC or NA-DCVCS exhibited kidney lesions and effects on renal function distinct from those caused by DCVCS. NA-DCVC and NA-DCVCS primarily affected the cortico-medullary proximal tubules (S{sub 2}S{sub 3} segments) while DCVCS primarily affected the outer cortical proximal tubules (S{sub 1}S{sub 2} segments). When NA-DCVCS or DCVCS was incubated with GSH in phosphate buffer pH 7.4 at 37 C, the corresponding glutathione conjugates were detected, but NA-DCVC was not reactive with GSH. Because NA-DCVCS exhibited a longer half-life than DCVCS and addition of rat liver cytosol enhanced GSH conjugate formation, catalysis of GSH conjugate formation by the liver could explain the lower toxicity of NA-DCVCS in comparison with DCVCS. Collectively, these results provide clear evidence that NA-DCVCS formation could play a significant role in DCVC, NA-DCVC, and trichloroethylene nephrotoxicity. They also suggest a role for hepatic metabolism in the mechanism of NA-DCVC nephrotoxicity. - Highlights: ? NA-DCVCS and NA-DCVC toxicity are distinct from DCVCS toxicity. ? NA-DCVCS readily reacts with GSH to form mono- and di-GSH conjugates. ? Liver glutathione S-transferases enhance NA-DCVCS GSH conjugate formation. ? Renal localization of lesions suggests a role for NA-DCVCS in TCE nephrotoxicity.

  16. Manipulating Interfaces through Surface Confinement of Poly(glycidyl methacrylate)-block-poly(vinyldimethylazlactone), a Dually Reactive Block Copolymer

    SciTech Connect (OSTI)

    Lokitz, Bradley S; Wei, Jifeng; Hinestrosa Salazar, Juan P; Ivanov, Ilia N; Browning, James B; Ankner, John Francis; Kilbey, II, S Michael; Messman, Jamie M

    2012-01-01

    The assembly of dually reactive, well-defined diblock copolymers incorporating the chemoselective/functional monomer, 4,4-dimethyl-2-vinylazlactone (VDMA) and the surface-reactive monomer glycidyl methacrylate (GMA) is examined to understand how competition between surface attachment and microphase segregation influences interfacial structure. Reaction of the PGMA block with surface hydroxyl groups not only anchors the copolymer to the surface, but limits chain mobility, creating brush-like structures comprising PVDMA blocks, which contain reactive azlactone groups. The block copolymers are spin coated at various solution concentrations and annealed at elevated temperature to optimize film deposition to achieve a molecularly uniform layer. The thickness and structure of the polymer thin films are investigated by ellipsometry, infrared spectroscopy, and neutron reflectometry. The results show that deposition of PGMA-b-PVDMA provides a useful route to control film thickness while preserving azlactone groups that can be further modified with biotin-poly(ethylene glycol)amine to generate designer surfaces. The method described herein offers guidance for creating highly functional surfaces, films, or coatings through the use of dually reactive block copolymers and postpolymerization modification.

  17. Best Practices for Operando Battery Experiments: Influences of X-ray Experiment Design on Observed Electrochemical Reactivity

    SciTech Connect (OSTI)

    Borkiewicz, O. J.; Wiaderek, Kamila M.; Chupas, Peter J.; Chapman, Karena W.

    2015-06-04

    Dynamic properties and multiscale complexities governing electrochemical energy storage in batteries are most ideally interrogated under simulated operating conditions within an electrochemical cell. We assess how electrochemical reactivity can be impacted by experiment design, including the X-ray measurements or by common features or adaptations of electrochemical cells that enable X-ray measurements.

  18. Direct measurement of the chemical reactivity of silicon electrodes with LiPF6-based battery electrolytes

    SciTech Connect (OSTI)

    Veith, Gabriel M; Baggetto, Loic; Sacci, Robert L; Unocic, Raymond R; Tenhaeff, Wyatt E; Browning, Jim

    2014-01-01

    We report the first direct measurement of the chemistry and extent of reactivity between a lithium ion battery electrode surface (Si) and a liquid electrolyte (1.2M LiPF6-3:7 wt% ethylene carbonate:dimethyl carbonate). This layer is estimated to be 3.6 nm thick and partially originates from the consumption of the silicon surface.

  19. Performance of Trasuranic-Loaded Fully Ceramic Micro-Encapsulated Fuel in LWRs Interim Report, Including Void Reactivity Evaluation

    SciTech Connect (OSTI)

    Michael A. Pope; Brian Boer; Gilles Youinou; Abderrafi M. Ougouag

    2011-03-01

    The current focus of the Deep Burn Project is on once-through burning of transuranice (TRU) in light water reactors (LWRs). The fuel form is called Fully-Ceramic Micro-encapsulated (FCM) fuel, a concept that borrows the tri-isotropic (TRISO) fuel particle design from high-temperature reactor technology. In the Deep Burn LWR (DB-LWR) concept, these fuel particles would be pressed into compacts using SiC matrix material and loaded into fuel pins for use in conventional LWRs. The TRU loading comes from the spent fuel of a conventional LWR after 5 years of cooling. Unit cell calculations have been performed using the DRAGON-4 code in order assess the physics attributes of TRU-only FCM fuel in an LWR lattice. Depletion calculations assuming an infinite lattice condition were performed with calculations of various reactivity coefficients performed at each step. Unit cells containing typical UO2 and MOX fuel were analyzed in the same way to provide a baseline against which to compare the TRU-only FCM fuel. Loading of TRU-only FCM fuel into a pin without significant quantities of uranium challenges the design from the standpoint of several key reactivity parameters, particularly void reactivity, and to some degree, the Doppler coefficient. These unit cells, while providing an indication of how a whole core of similar fuel would behave, also provide information of how individual pins of TRU-only FCM fuel would influence the reactivity behavior of a heterogeneous assembly. If these FCM fuel pins are included in a heterogeneous assembly with LEU fuel pins, the overall reactivity behavior would be dominated by the uranium pins while attractive TRU destruction performance of the TRU-only FCM fuel pins may be preserved. A configuration such as this would be similar to CONFU assemblies analyzed in previous studies. Analogous to the plutonium content limits imposed on MOX fuel, some amount of TRU-only FCM pins in an otherwise-uranium fuel assembly may give acceptable reactivity performance. Assembly calculations will be performed in future work to explore the design options for heterogeneous assemblies of this type and their impact on reactivity coefficients.

  20. Soft Landing of Mass-Selected Gold Clusters: Influence of Ion and Ligand on Charge Retention and Reactivity

    SciTech Connect (OSTI)

    Johnson, Grant E.; Laskin, Julia

    2015-02-01

    Herein, we employ a combination of reduction synthesis in solution, soft landing of mass-selected precursor and product ions, and in situ time-of-flight secondary ion mass spectrometry (TOF-SIMS) to examine the influence of ion and the length of diphosphine ligands on the charge retention and reactivity of ligated gold clusters deposited onto self-assembled monolayer surfaces (SAMs). Product ions (Au10L42+, (10,4)2+, L = 1,3-bis(diphenyl-phosphino)propane, DPPP) were prepared through in-source collision induced dissociation (CID) and precursor ions [(8,4)2+, L = 1,6-bis(diphenylphosphino)hexane, DPPH] were synthesized in solution for comparison to (11,5)3+ precursor ions ligated with DPPP investigated previously (ACS Nano 2012, 6, 573 and J. Phys. Chem. C. 2012, 116, 24977). Similar to (11,5)3+ precursor ions, the (10,4)2+ product ions are shown to retain charge on 1H,1H,2H,2H-perfluorodecanethiol monolayers (FSAMs). Additional abundant peaks at higher m/z indicative of reactivity are observed in the TOF-SIMS spectrum of (10,4)2+ product ions that are not seen for (11,5)3+ precursor ions. The abundance of (10,4)2+ on 16-mercaptohexadecanoic acid (COOH-SAMs) is demonstrated to be lower than on FSAMs, consistent with partial reduction of charge. The (10,4)2+ product ion on 1-dodecanethiol (HSAMs) exhibits peaks similar to those seen on the COOH-SAM. On the HSAM, higher m/z peaks indicative of reactivity are observed similar to those on the FSAM. The (8,4)2+ DPPH precursor ions are shown to retain charge on FSAMs similar to (11,5)3+ precursor ions prepared with DPPP. An additional peak corresponding to attachment of one gold atom to (8,4)2+ is observed at higher m/z for DPPH-ligated clusters. On the COOH-SAM, (8,4)2+ is less abundant than on the FSAM consistent with partial neutralization. The results indicate that although retention of charge by product ions generated by CID is similar to precursor ions their reactivity during analysis with SIMS is different resulting in the formation of peaks corresponding to reaction products. The length of the ligand exerts only a minor influence on the charge retention and reactivity of gold clusters. Based on the observed reactivity of (10,4)2+ it is anticipated that in-source CID will be increasingly applied for the preparation of a distribution of product ions, including undercoordinated and reactive species, for soft landing onto surfaces.

  1. Pebble Fuel Handling and Reactivity Control for Salt-Cooled High Temperature Reactors

    SciTech Connect (OSTI)

    Peterson, Per; Greenspan, Ehud

    2015-02-09

    This report documents the work completed on the X-PREX facility under NEUP Project 11- 3172. This project seeks to demonstrate the viability of pebble fuel handling and reactivity control for fluoride salt-cooled high-temperature reactors (FHRs). The research results also improve the understanding of pebble motion in helium-cooled reactors, as well as the general, fundamental understanding of low-velocity granular flows. Successful use of pebble fuels in with salt coolants would bring major benefits for high-temperature reactor technology. Pebble fuels enable on-line refueling and operation with low excess reactivity, and thus simpler reactivity control and improved fuel utilization. If fixed fuel designs are used, the power density of salt- cooled reactors is limited to 10 MW/m3 to obtain adequate duration between refueling, but pebble fuels allow power densities in the range of 20 to 30 MW/m3. This can be compared to the typical modular helium reactor power density of 5 MW/m3. Pebble fuels also permit radial zoning in annular cores and use of thorium or graphite pebble blankets to reduce neutron fluences to outer radial reflectors and increase total power production. Combined with high power conversion efficiency, compact low-pressure primary and containment systems, and unique safety characteristics including very large thermal margins (>500°C) to fuel damage during transients and accidents, salt-cooled pebble fuel cores offer the potential to meet the major goals of the Advanced Reactor Concepts Development program to provide electricity at lower cost than light water reactors with improved safety and system performance.This report presents the facility description, experimental results, and supporting simulation methods of the new X-Ray Pebble Recirculation Experiment (X-PREX), which is now operational and being used to collect data on the behavior of slow dense granular flows relevant to pebble bed reactor core designs. The X-PREX facility uses novel digital x-ray tomography methods to track both the translational and rotational motion of spherical pebbles, which provides unique experimental results that can be used to validate discrete element method (DEM) simulations of pebble motion. The validation effort supported by the X-PREX facility provides a means to build confidence in analysis of pebble bed configuration and residence time distributions that impact the neutronics, thermal hydraulics, and safety analysis of pebble bed reactor cores. Experimental and DEM simulation results are reported for silo drainage, a classical problem in the granular flow literature, at several hopper angles. These studies include conventional converging and novel diverging geometries that provide additional flexibility in the design of pebble bed reactor cores. Excellent agreement is found between the X-PREX experimental and DEM simulation results. This report also includes results for additional studies relevant to the design and analysis of pebble bed reactor cores including the study of forces on shut down blades inserted directly into a packed bed and pebble flow in a cylindrical hopper that is representative of a small test reactor.

  2. Methanol Oxidative Dehydrogenation on Oxide Catalysts: Molecular and Dissociative Routes and Hydrogen Addition Energies as Descriptors of Reactivity

    SciTech Connect (OSTI)

    Deshlahra, Prashant; Iglesia, Enrique

    2014-11-13

    The oxidative dehydrogenation (ODH) of alkanols on oxide catalysts is generally described as involving H-abstraction from alkoxy species formed via OH dissociation. Kinetic and isotopic data cannot discern between such routes and those involving kinetically-relevant H-abstraction from undissociated alkanols. Here, we combine such experiments with theoretical estimates of activation energies and entropies to show that the latter molecular routes prevail over dissociative routes for methanol reactions on polyoxometalate (POM) clusters at all practical reaction temperatures. The stability of the late transition states that mediate H-abstraction depend predominantly on the stability of the OH bond formed, making H-addition energies (HAE) accurate and single-valued descriptors of reactivity. Density functional theory-derived activation energies depend linearly on HAE values at each O-atom location on clusters with a range of composition (H3PMo12, H4SiMo12, H3PW12, H4PV1Mo11, and H4PV1W11); both barriers and HAE values reflect the lowest unoccupied molecular orbital energy of metal centers that accept the electron and the protonation energy of O-atoms that accept the proton involved in the H-atom transfer. Bridging O-atoms form OH bonds that are stronger than those of terminal atoms and therefore exhibit more negative HAE values and higher ODH reactivity on all POM clusters. For each cluster composition, ODH turnover rates reflect the reactivity-averaged HAE of all accessible O-atoms, which can be evaluated for each cluster composition to provide a rigorous and accurate predictor of ODH reactivity for catalysts with known structure. These relations together with oxidation reactivity measurements can then be used to estimate HAE values and to infer plausible structures for catalysts with uncertain active site structures.

  3. WETTING AND REACTIVE AIR BRAZING OF BSCF FOR OXYGEN SEPARATION DEVICES

    SciTech Connect (OSTI)

    LaDouceur, Richard M.; Meier, Alan; Joshi, Vineet V.

    2014-10-13

    Reactive air brazes Ag-CuO and Ag-V2O5 were evaluated for brazing Ba0.5Sr0.5Co0.8Fe0.2O(3-δ) (BSCF). BSCF has been determined in previous work to have the highest potential mixed ionic/electronic conducting (MIEC) ceramic material based on the design and oxygen flux requirements of an oxy-fuel plant such as an integrated gasification combined cycle (IGCC) used to facilitate high-efficiency carbon capture. Apparent contact angles were observed for Ag-CuO and Ag-V2O5 mixtures at 1000 °C for isothermal hold times of 0, 10, 30, and 60 minutes. Wetting apparent contact angles (θ<90°) were obtained for 1%, 2%, and 5% Ag-CuO and Ag-V2O5 mixtures, with the apparent contact angles between 74° and 78° for all compositions and furnace dwell times. Preliminary microstructural analysis indicates that two different interfacial reactions are occurring: Ag-CuO interfacial microstructures revealed the same dissolution of copper oxide into the BSCF matrix to form copper-cobalt-oxygen rich dissolution products along the BSCF grain boundaries and Ag-V2O5 interfacial microstructures revealed the infiltration and replacement of cobalt and iron with vanadium and silver filling pores in the BSCF microstructure. The Ag-V2O5 interfacial reaction product layer was measured to be significantly thinner than the Ag-CuO reaction product layer. Using a fully articulated four point flexural bend test fixture, the flexural fracture strength for BSCF was determined to be 95 ± 33 MPa. The fracture strength will be used to ascertain the success of the reactive air braze alloys. Based on these results, brazes were fabricated and mechanically tested to begin to optimize the brazing parameters for this system. Ag-2.5% CuO braze alloy with a 2.5 minute thermal cycle achieved a hermetic seal with a joint flexural strength of 34 ± 15 MPa and Ag-1% V2O5 with a 30 minute thermal cycle had a joint flexural strength of 20 ± 15 MPa.

  4. REACTIVE MULTIPHASE BEHAVIOR OF CO2 IN SALINE AQUIFERS BENEATH THE COLORADO PLATEAU

    SciTech Connect (OSTI)

    R.G. Allis; J. Moore; S. White

    2003-01-30

    Gas reservoirs developed within the Colorado Plateau and Southern Rocky Mountains region are natural laboratories for studying the factors that promote long-term storage of CO{sub 2}. They also provide sites for storing additional CO{sub 2} if it can be separated from the flue gases of coal-fired power plants in this part of the U.S.A. These natural reservoirs are developed primarily in sandstones and dolomites; shales, mudstones and anhydrite form seals. In many fields, stacked reservoirs are present, indicating that the gas has migrated up through the section. There are also geologically young travertine deposits at the surface, and CO{sub 2}-charged groundwater and springs in the vicinity of known CO{sub 2} occurrences. These near-surface geological and hydrological features also provide examples of the environmental effects of leakage of CO{sub 2} from reservoirs, and justify further study. During reporting period covered here (the first quarter of Year 3 of the project, i.e. October 1-December 31, 2002), the main achievements were: (1) Planning workshop for project participants as well as other Utah researchers involved in CO{sub 2} projects (22 October, 2002), and Utah Geological Survey, Salt Lake City; (2) Presentation of paper to special CO{sub 2} sequestration session at the Geological Society of America Annual Meeting, Denver, 29 October, 2002; (3) Presentation of paper to special CO{sub 2} sequestration session at the Fall Meeting of American Geophysical Union, San Francisco, 10 December, 2002; (4) Identification of dawsonite (sodium-aluminum carbonate) as a late stage mineral deposited in CO{sub 2} feedzone at Springerville, Arizona; (5) Successful matching of known physical constraints to flow beneath the Hunter cross section being used to simulate the effects of CO{sub 2} injection. In about 1000 years, most injected CO{sub 2} may be lost to the surface from the three shallowest reservoirs considered, assuming no reactive processes; and (6) Inclusion of reactive processes in numerical simulations, and indication that CO{sub 2} is sequestered for at 1000 years in form of dissolved CO{sub 2} and carbonate mineral precipitation.

  5. Formation, Migration, and Reactivity of Au CO Complexes on Gold Surfaces

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wang, Jun; McEntee, Monica; Tang, Wenjie; Neurock, Matthew; Baddorf, Arthur P.; Maksymovych, Petro; Yates, Jr, John T.

    2016-01-12

    Here, we report experimental as well as theoretical evidence that suggests Au CO complex formation upon the exposure of CO to active sites (step edges and threading dislocations) on a Au(111) surface. Room-temperature scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy, transmission infrared spectroscopy, and density functional theory calculations point to Au CO complex formation and migration. Room-temperature STM of the Au(111) surface at CO pressures in the range from 10^ 8 to 10^ 4 Torr (dosage up to 10^6 langmuir) indicates Au atom extraction from dislocation sites of the herringbone reconstruction, mobile Au CO complex formation and diffusion, and Aumore » adatom cluster formation on both elbows and step edges on the Au surface. The formation and mobility of the Au CO complex result from the reduced Au Au bonding at elbows and step edges leading to stronger Au CO bonding and to the formation of a more positively charged CO (CO +) on Au. These studies indicate that the mobile Au CO complex is involved in the Au nanoparticle formation and reactivity, and that the positive charge on CO increases due to the stronger adsorption of CO at Au sites with lower coordination numbers.« less

  6. Thermal stability and oxygen-loss characteristics of Pt(O) films prepared by reactive sputtering

    SciTech Connect (OSTI)

    Saenger, K.L.; Cabral, C. Jr.; Lavoie, C.; Rossnagel, S.M.

    1999-12-01

    Pt(O) films having compositions ranging from pure Pt to amorphous platinum oxide a-PtO{sub x} (x{approximately}1.4) were prepared by reactive sputtering and examined during and after heating to temperatures used for deposition and processing of high-epsilon (HE) and ferroelectric (FE) materials (400{endash}650&hthinsp;{degree}C). A two stage decomposition process was observed for a-PtO{sub x} (x{approximately}1.4) films heated in N{sub 2}, with the first stage of decomposition beginning at temperatures well below 400&hthinsp;{degree}C. In an O{sub 2} ambient, decomposition was accompanied by formation of a crystalline Pt{sub 3}O{sub 4} phase prior to complete decomposition to metallic Pt. However, the relatively slow rate of oxygen loss from a-PtO{sub x} suggests that significant amounts of oxygen should remain in Pt(O) electrodes after HE/FE layer deposition. {copyright} {ital 1999 American Institute of Physics.}

  7. Modelling On Photogeneration Of Hydroxyl Radical In Surface Waters And Its Reactivity Towards Pharmaceutical Wastes

    SciTech Connect (OSTI)

    Das, Radha; Vione, Davide; Rubertelli, Francesca; Maurino, Valter; Minero, Claudio; Barbati, Stephane; Chiron, Serge

    2010-10-26

    This paper reports a simple model to describe the formation and reactivity of hydroxyl radicals in the whole column of freshwater lakes. It is based on empirical irradiation data and is a function of the water chemical composition (the photochemically significant parameters NPOC, nitrate, nitrite, carbonate and bicarbonate), the lake conformation best expressed as the average depth, and the water absorption spectrum in a simplified Lambert-Beer approach. The purpose is to derive the lifetime of dissolved molecules, due to reaction with OH, on the basis of their second-order rate constants with the hydroxyl radical. The model was applied to two compounds of pharmaceutical wastes ibuprofen and carbamazepine, for which the second-order rate constants for reaction with the hydroxyl radical were measured by means of the competition kinetics with 2-propanol. The measured values of the rate constants are 1.0x10{sup 10} and 1.6x10{sup 10} M{sup -1} s{sup -1} for ibuprofen and carbamazepine, respectively. The model suggests that the lifetime of a given compound can be very variable in different lakes, even more than the lifetime of different compounds in the same lake. It can be concluded that as far as the reaction with OH, is concerned the concepts of photolability and photostability, traditionally attached to definite compounds, are ecosystem-dependent at least as much as they depend on the molecule under consideration.

  8. Reactive chemical transport in ground-water hydrology: Challenges to mathematical modeling

    SciTech Connect (OSTI)

    Narasimhan, T.N.; Apps, J.A.

    1990-07-01

    For a long time, earth scientists have qualitatively recognized that mineral assemblages in soils and rocks conform to established principles of chemistry. In the early 1960's geochemists began systematizing this knowledge by developing quantitative thermodynamic models based on equilibrium considerations. These models have since been coupled with advective-dispersive-diffusive transport models, already developed by ground-water hydrologists. Spurred by a need for handling difficult environmental issues related to ground-water contamination, these models are being improved, refined and applied to realistic problems of interest. There is little doubt that these models will play an important role in solving important problems of engineering as well as science over the coming years. Even as these models are being used practically, there is scope for their improvement and many challenges lie ahead. In addition to improving the conceptual basis of the governing equations, much remains to be done to incorporate kinetic processes and biological mediation into extant chemical equilibrium models. Much also remains to be learned about the limits to which model predictability can be reasonably taken. The purpose of this paper is to broadly assess the current status of knowledge in modeling reactive chemical transport and to identify the challenges that lie ahead.

  9. Reactive spark plasma sintering (SPS) of nitride reinforced titanium alloy composites

    SciTech Connect (OSTI)

    Borkar, Tushar; Nag, Soumya; Ren, Yang; Tiley, Jaimie; Banerjee, Rajarshi

    2014-12-25

    Coupled in situ alloying and nitridation of titanium–vanadium alloys, has been achieved by introducing reactive nitrogen gas during the spark plasma sintering (SPS) of blended titanium and vanadium elemental powders, leading to a new class of nitride reinforced titanium alloy composites. The resulting microstructure includes precipitates of the d-TiN phase with the NaCl structure, equiaxed (or globular) precipitates of a nitrogen enriched hcp a(Ti,N) phase with a c/a ratio more than what is expected for pure hcp Ti, and fine scale plate-shaped precipitates of hcp a-Ti, distributed within a bcc b matrix. During SPS processing, the d-TiN phase appears to form at a temperature of 1400 C, while only hcp a(Ti,N) and a-Ti phases form at lower processing temperatures. Consequently, the highest microhardness is exhibited by the composite processed at 1400 C while those processed at 1300 C or below exhibit lower values. Processing at temperatures below 1300 C, resulted in an incomplete alloying of the blend of titanium and vanadium powders. These d-TiN precipitates act as heterogeneous nucleation sites for the a(Ti,N) precipitates that appear to engulf and exhibit an orientation relationship with the nitride phase at the center. Furthermore, fine scale a-Ti plates are precipitated within the nitride precipitates, presumably resulting from the retrograde solubility of nitrogen in titanium.

  10. Understanding composite explosive energetics: 3, Reactive flow modeling of aluminum reaction kinetics in PETN and TNT

    SciTech Connect (OSTI)

    Tao, W.C.; Tarver, C.M.; Ornellas, D.L.

    1991-12-06

    Using Fabry-Perot interferometry techniques, we have determined that early time rate of energy release from detonating PETN and TNT explosives filled with 5 and 10 wt % of either 5 {mu}m of 18 {mu}m spherical aluminum (Al) particles. From the measured particle velocity data, we are able to infer the reaction rate of aluminum with the detonation products, and calculate the extent of reaction 1--3 {mu}s after the detonation. We observed that a substantional portion of the aluminum metal in all of the PETN and TNE formulations reacted within the timeframe of the one-dimensional experiment. In the PETN formulation filed with 5 wt % of 5 {mu}m aluminum, all of the metal reacted within 1.5 {mu}s, resulting in an increase of 22% in energy compared to pure PETN. A reactive-flow hydrodynamic model based on the Zeldovich-von Neumann-Doring (ZND) description of the reaction zone and subsequent reaction produce expansion (Taylor wave) is used to interpret the reaction rate of the aluminum particles with detonation product gases. The diffusion-controlled reaction mechanism for aluminum and the global kinetic parameters used in the model have been found to be consistent for all the PETN and TNT formulations.

  11. Isolation of Metals from Liquid Wastes: Reactive Scavenging in Turbulent Thermal Reactors

    SciTech Connect (OSTI)

    William Linak

    2004-12-16

    Sorption of cesium and strontium on kaolinite powders was investigated as a means to minimize the emissions of these metals during certain high temperature processes currently being developed to isolate and dispose of radiological and mixed wastes. In this work, non-radioactive aqueous cesium acetate or strontium acetate was atomized down the center of a natural gas flame supported on a variable-swirl burner in a refractory-lined laboratory-scale combustion facility. Kaolinite powder was injected at a post-flame location in the combustor. Cesium readily vaporizes in the high temperature regions of the combustor, but was reactively scavenged onto dispersed kaolinite. Global sorption mechanisms of cesium vapor on kaolinite were quantified, and are related to those available in the literature for sodium and lead. Both metal adsorption and substrate deactivation steps are important, and so there is an optimum temperature, between 1400 and 1500 K, at which maximum sorption occurs. The presence of chlorine inhibits cesium sorption. In contrast to cesium, and in the absence of chlorine, strontium was only partially vaporized and was, therefore, only partially scavengeable. The strontium data did not allow quantification of global kinetic mechanisms of interaction, although equilibrium arguments provided insight into the effects of chlorine on strontium sorption. These results have implications for the use of sorbents to control cesium and strontium emissions during high temperature waste processing including incineration and vitrification.

  12. Subsurface Multiphase Flow and Multicomponent Reactive Transport Modeling using High-Performance Computing

    SciTech Connect (OSTI)

    Hammond, Glenn E.; Lichtner, Peter C.; Lu, Chuan

    2007-07-16

    Numerical modeling has become a critical tool to the U.S. Department of Energy for evaluating the environmental impact of alternative energy sources and remediation strategies for legacy waste sites. Unfortunately, the physical and chemical complexity of many sites overwhelms the capabilities of even most state of the art groundwater models. Of particular concern are the representation of highly-heterogeneous stratified rock/soil layers in the subsurface and the biological and geochemical interactions of chemical species within multiple fluid phases. Clearly, there is a need for higher-resolution modeling (i.e. more spatial, temporal, and chemical degrees of freedom) and increasingly mechanistic descriptions of subsurface physicochemical processes. We present SciDAC-funded research being performed in the development of PFLOTRAN, a parallel multiphase flow and multicomponent reactive transport model. Written in Fortran90, PFLOTRAN is founded upon PETSc data structures and solvers. We are employing PFLOTRAN in the simulation of uranium transport at the Hanford 300 Area, a contaminated site of major concern to the Department of Energy, the State of Washington, and other government agencies. By leveraging the billions of degrees of freedom available through high-performance computation using tens of thousands of processors, we can better characterize the release of uranium into groundwater and its subsequent transport to the Columbia River, and thereby better understand and evaluate the effectiveness of various proposed remediation strategies.

  13. Release of aged contaminants from weathered sediments: Effects of sorbate speciation on scaling of reactive transport

    SciTech Connect (OSTI)

    Chorover, Jon; Perdrial, Nico; Mueller, Karl; Strepka, Caleb; O???¢????????Day, Peggy; Rivera, Nelson; Um, Wooyong; Chang, Hyun-Shik; Steefel, Carl; Thompson, Aaron

    2012-11-05

    Hanford sediments impacted by hyperalkaline high level radioactive waste have undergone incongruent silicate mineral weathering concurrent with contaminant uptake. In this project, we studied the impact of background pore water (BPW) on strontium, cesium and iodine desorption and transport in Hanford sediments that were experimentally weathered by contact with simulated hyperalkaline tank waste leachate (STWL) solutions. Using those lab-weathered Hanford sediments (HS) and model precipitates formed during nucleation from homogeneous STWL solutions (HN), we (i) provided thorough characterization of reaction products over a matrix of field-relevant gradients in contaminant concentration, partial pressure of carbon dioxide, and reaction time; (ii) improved molecular-scale understanding of how sorbate speciation controls contaminant desorption from weathered sediments upon removal of caustic sources; and (iii) developed a mechanistic, predictive model of meso- to field-scale contaminant reactive transport under these conditions. In this final report, we provide detailed descriptions of our results from this three-year study, completed in 2012 following a one-year no cost extension.

  14. A transparent Pyrex ?-reactor for combined in situ optical characterization and photocatalytic reactivity measurements

    SciTech Connect (OSTI)

    Dionigi, F.; Hansen, O.; Department of Micro- and Nanotechnology, Nanotech, Building 345 East, Technical University of Denmark, DTU, DK-2800 Kgs. Lyngby ; Nielsen, M. G.; Chorkendorff, I.; Vesborg, P. C. K.; Pedersen, T.

    2013-10-15

    A new Pyrex-based ?-reactor for photocatalytic and optical characterization experiments is presented. The reactor chamber and gas channels are microfabricated in a thin poly-silicon coated Pyrex chip that is sealed with a Pyrex lid by anodic bonding. The device is transparent to light in the UV-vis-near infrared range of wavelengths (photon energies between ?0.4 and ?4.1 eV). The absorbance of a photocatalytic film obtained with a light transmission measurement during a photocatalytic reaction is presented as a proof of concept of a photocatalytic reactivity measurement combined with in situ optical characterization. Diffuse reflectance measurements of highly scattering photocatalytic nanopowders in a sealed Pyrex ?-reactor are also possible using an integrating sphere as shown in this work. These experiments prove that a photocatalyst can be characterized with optical techniques after a photocatalytic reaction without removing the material from the reactor. The catalyst deposited in the cylindrical reactor chamber can be illuminated from both top and bottom sides and an example of application of top and bottom illumination is presented.

  15. Structural and optical properties of DC reactive magnetron sputtered zinc aluminum oxide thin films

    SciTech Connect (OSTI)

    Kumar, B. Rajesh; Rao, T. Subba

    2014-10-15

    Highly transparent conductive Zinc Aluminum Oxide (ZAO) thin films have been deposited on glass substrates using DC reactive magnetron sputtering method. The thin films were deposited at 200 C and post-deposition annealing from 15 to 90 min. XRD patterns of ZAO films exhibit only (0 0 2) diffraction peak, indicating that they have c-axis preferred orientation perpendicular to the substrate. Scanning electron microscopy (SEM) is used to study the surface morphology of the films. The grain size obtained from SEM images of ZAO thin films are found to be in the range of 20 - 26 nm. The minimum resistivity of 1.74 10{sup ?4} ? cm and an average transmittance of 92% are obtained for the thin film post annealed for 30 min. The optical band gap of ZAO thin films increased from 3.49 to 3.60 eV with the increase of annealing time due to Burstein-Moss effect. The optical constants refractive index (n) and extinction coefficient (k) were also determined from the optical transmission spectra.

  16. Effectiveness of Diesel Oxidation Catalyst in Reducing HC and CO Emissions from Reactivity Controlled Compression Ignition

    SciTech Connect (OSTI)

    Prikhodko, Vitaly Y; Curran, Scott; Parks, II, James E; Wagner, Robert M

    2013-01-01

    Reactivity Controlled Compression Ignition (RCCI) has been shown to allow for diesel-like or better brake thermal efficiency with significant reductions in nitrogen oxide (NOX) particulate matter (PM) emissions. Hydrocarbon (HC) and carbon monoxide (CO) emission levels, on the other hand, are similar to those of port fuel injected gasoline engines. The higher HC and CO emissions combined with the lower exhaust temperatures with RCCI operation present a challenge for current exhaust aftertreatments. The reduction of HC and CO emissions in a lean environment is typically achieved with an oxidation catalyst. In this work, several diesel oxidation catalysts (DOC) with different precious metal loadings were evaluated for effectiveness to control HC and CO emissions from RCCI combustion in a light-duty multi-cylinder engine operating on gasoline and diesel fuels. Each catalyst was evaluated in a steady-state engine operation with temperatures ranging from 160 to 260 C. A shift to a higher light-off temperature was observed during the RCCI operation. In addition to the steady-state experiments, the performances of the DOCs were evaluated during multi-mode engine operation by switching from diesel-like combustion at higher exhaust temperature and low HC/CO emissions to RCCI combustion at lower temperature and higher HC/CO emissions. High CO and HC emissions from RCCI generated an exotherm keeping the catalyst above the light-off temperature.

  17. Poster — Thur Eve — 74: Distributed, asynchronous, reactive dosimetric and outcomes analysis using DICOMautomaton

    SciTech Connect (OSTI)

    Clark, Haley; Wu, Jonn; Moiseenko, Vitali; Thomas, Steven

    2014-08-15

    Many have speculated about the future of computational technology in clinical radiation oncology. It has been advocated that the next generation of computational infrastructure will improve on the current generation by incorporating richer aspects of automation, more heavily and seamlessly featuring distributed and parallel computation, and providing more flexibility toward aggregate data analysis. In this report we describe how a recently created — but currently existing — analysis framework (DICOMautomaton) incorporates these aspects. DICOMautomaton supports a variety of use cases but is especially suited for dosimetric outcomes correlation analysis, investigation and comparison of radiotherapy treatment efficacy, and dose-volume computation. We describe: how it overcomes computational bottlenecks by distributing workload across a network of machines; how modern, asynchronous computational techniques are used to reduce blocking and avoid unnecessary computation; and how issues of out-of-date data are addressed using reactive programming techniques and data dependency chains. We describe internal architecture of the software and give a detailed demonstration of how DICOMautomaton could be used to search for correlations between dosimetric and outcomes data.

  18. Semianalytical Solutions of Radioactive or Reactive Tracer Transport in Layered Fractured Media

    SciTech Connect (OSTI)

    G.J. Moridis; G. S. Bodvarsson

    2001-10-01

    In this paper, semianalytical solutions are developed for the problem of transport of radioactive or reactive tracers (solutes or colloids) through a layered system of heterogeneous fractured media with misaligned fractures. The tracer transport equations in the matrix account for (a) diffusion, (b) surface diffusion (for solutes only), (c) mass transfer between the mobile and immobile water fractions, (d) linear kinetic or equilibrium physical, chemical, or combined solute sorption or colloid filtration, and (e) radioactive decay or first order chemical reactions. Any number of radioactive decay daughter products (or products of a linear, first-order reaction chain) can be tracked. The tracer-transport equations in the fractures account for the same processes, in addition to advection and hydrodynamic dispersion. Additionally, the colloid transport equations account for straining and velocity adjustments related to the colloidal size. The solutions, which are analytical in the Laplace space, are numerically inverted to provide the solution in time and can accommodate any number of fractured and/or porous layers. The solutions are verified using analytical solutions for limiting cases of solute and colloid transport through fractured and porous media. The effect of important parameters on the transport of {sup 3}H, {sup 237}Np and {sup 239}Pu (and its daughters) is investigated in several test problems involving layered geological systems of varying complexity. {sup 239}Pu colloid transport problems in multilayered systems indicate significant colloid accumulations at straining interfaces but much faster transport of the colloid than the corresponding strongly sorbing solute species.

  19. Analysis of molten fuel-coolant interaction during a reactivity-initiated accident experiment. [BWR; PWR

    SciTech Connect (OSTI)

    El-Genk, M.S.; Hobbins, R.R.

    1981-01-01

    The results of a reactivity-initiated accident experiment, designated RIA-ST-4, are discussed and analyzed with regard to molten fuel-coolant interaction (MFCI). In this experiment, extensive amounts of molten UO/sub 2/ fuel and zircaloy cladding were produced and fragmented upon mixing with the coolant. Coolant pressurization up to 35 MPa and coolant overheating in excess of 940 K occurred after fuel rod failure. The initial coolant conditions were similar to those in boiling water reactors during a hot startup (that is, coolant pressure of 6.45 MPa, coolant temperature of 538 K, and coolant flow rate of 85 cm/sup 3//s). It is concluded that the high coolant pressure recorded in the RIA-ST-4 experiment was caused by an energetic MFCI and was not due to gas release from the test rod at failure, Zr/water reaction, or to UO/sub 2/ fuel vapor pressure. The high coolant temperature indicated the presence of superheated steam, which may have formed during the expansion of the working fluid back to the initial coolant pressure; yet, the thermal-to-mechanical energy conversion ratio is estimated to be only 0.3%.

  20. Controllable generation of reactive oxygen species by femtosecond-laser irradiation

    SciTech Connect (OSTI)

    Yan, Wei; He, Hao Wang, Yintao; Wang, Yisen; Hu, Minglie; Wang, Chingyue

    2014-02-24

    Femtosecond lasers have been advancing Biophotonics research in the past two decades with multiphoton microscopy, microsurgery, and photodynamic therapy. Nevertheless, laser irradiation is identified to bring photodamage to cells via reactive oxygen species (ROS) generation with unclear mechanism. Meanwhile, currently in biological researches, there is no effective method to provide controllable ROS production precisely, which originally is leaked from mitochondria during respiration and plays a key role in a lot of important cellular processes and cellular signaling pathways. In this study, we show the process of how the tightly focused femtosecond-laser induces ROS generation solely in mitochondria at the very beginning and then release to cytosol if the stimulus is intense enough. At certain weak power levels, the laser pulses induce merely moderate Ca{sup 2+} release but this is necessary for the laser to generate ROS in mitochondria. Cellular original ROS are also involved with a small contribution. When the power is above a threshold, ROS are then released to cytosol, indicating photodamage overwhelming cellular repair ability. The mechanisms in those two cases are quite different. Those results clarify parts of the mechanism in laser-induced ROS generation. Hence, it is possible to further this optical scheme to provide controllable ROS generation for ROS-related biological researches including mitochondrial diseases and aging.

  1. Installation of a reactive site for covalent wiring onto an intrinsically conductive poly(ionic liquid)

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Brombosz, Scott M.; Lee, Sungwon; Firestone, Millicent A.

    2014-11-04

    We describe post-polymerization radical bromination of a nanostructured poly(ionic liquid) that selectively introduces a reactive bromo-group onto the polyalkylthiophene backbone. Raman and FT-IR spectroscopy proves that the bromine is successfully introduced at the 3-methyl position of the thiophene and that the molecular structure of the polymer remains largely intact with only minimal chain scission detected. FT-IR and Vis-NIR spectroscopy indicates that incorporation of the bromine induces twisting (loss of co-planarity) of the polythiophene backbone. WAXS confirms retention of an ordered lamellar structure with minor lattice spacing contraction. Cyclic voltammetry confirms spectroscopic findings that the bromination reaction yields a stable p-dopedmore » polymer. The installed bromine is susceptible to nucleophilic displacement permitting the covalent attachment of other functional molecules, such as a dialkylphosphonate. Elemental analysis of such a transformation established that 100 % functionalization can be achieved. These results collectively demonstrate that post-modification of a π-conjugated polymer can be used to both tune electronic and photonic properties, as well as install a chemoselective attachment point for the covalent wiring of other molecules.« less

  2. Rapid hydrogen gas generation using reactive thermal decomposition of uranium hydride.

    SciTech Connect (OSTI)

    Kanouff, Michael P.; Van Blarigan, Peter; Robinson, David B.; Shugard, Andrew D.; Gharagozloo, Patricia E.; Buffleben, George M.; James, Scott Carlton; Mills, Bernice E.

    2011-09-01

    Oxygen gas injection has been studied as one method for rapidly generating hydrogen gas from a uranium hydride storage system. Small scale reactors, 2.9 g UH{sub 3}, were used to study the process experimentally. Complimentary numerical simulations were used to better characterize and understand the strongly coupled chemical and thermal transport processes controlling hydrogen gas liberation. The results indicate that UH{sub 3} and O{sub 2} are sufficiently reactive to enable a well designed system to release gram quantities of hydrogen in {approx} 2 seconds over a broad temperature range. The major system-design challenge appears to be heat management. In addition to the oxidation tests, H/D isotope exchange experiments were performed. The rate limiting step in the overall gas-to-particle exchange process was found to be hydrogen diffusion in the {approx}0.5 {mu}m hydride particles. The experiments generated a set of high quality experimental data; from which effective intra-particle diffusion coefficients can be inferred.

  3. Photodetachment and electron reactivity in 1-methyl-1-butyl-pyrrolidinium bis(trifluoromethylsulfonyl)amide

    SciTech Connect (OSTI)

    Molins i Domenech, Francesc; FitzPatrick, Benjamin; Healy, Andrew T.; Blank, David A.

    2012-07-21

    The transient absorption spectrum in the range 500 nm-1000 nm was measured with ultrafast time resolution on a flowing neat, aliphatic, room-temperature ionic liquid following anion photodetachment. In this region the spectrum was shown to be a combination of absorption from the electron and the hole. Spectrally-resolved electron quenching determined a bimodal shape for the hole spectrum in agreement with recent computational predictions on a smaller aliphatic ionic liquid [Margulis et al., J. Am. Chem. Soc. 133, 20186 (2011)]. For time delays beyond 15 ps, spectral evolution qualitatively agrees with recent radiolysis experiments [Wishart et al., Faraday Discuss. 154, 353 (2012)]. However, the shape of the spectrum is different, reflecting the contrast in ionization energy between the two methods. Previously unobserved reactivity of the electron was found with a time constant of 300 fs. The results demonstrate solvent control of the rate coefficient for reaction between the electron and proton, with a rapid decline in the rate within the first picosecond.

  4. Reaction-Based Reactive Transport Modeling of Fe(III) and U(V) Reduction

    SciTech Connect (OSTI)

    Burgos, William D.; Roden, Eric E.; Yeh, Gour-Tsyh

    2005-06-01

    Our new research project (started Fall 2004) was funded by a grant to The Pennsylvania State University, University of Central Florida, and The University of Alabama in the Integrative Studies Element of the NABIR Program (DE-FG04-ER63914/63915/63196). Our previous NABIR project (DE-FG02-01ER63180/63181/63182, funded within the Biotransformation Element) focused on (1) microbial reduction of Fe(III) and U(VI) individually, and concomitantly in natural sediments, (2) Fe(III) oxide surface chemistry, specifically with respect to reactions with Fe(II) and U(VI), (3) the influence of humic substances on Fe(III) and U(VI) bioreduction, and on U(VI) complexation, and (4) the development of reaction-based reactive transport biogeochemical models to numerically simulate our experimental results. The new project focuses on the development of a mechanistic understanding and quantitative models of coupled Fe(III)/U(VI) reduction in FRC Area 2 sediments. This work builds on our previous studies of microbial Fe(III) and U(VI) reduction, and is directly aligned with the Scheibe et al. NABIR FRC Field Project at Area 2.

  5. FUNDAMENTAL ENVIRONMENTAL REACTIVITY TESTING AND ANALYSIS OF THE HYDROGEN STORAGE MATERIAL 2LIBH4 MGH2

    SciTech Connect (OSTI)

    James, C.; Anton, D.; Cortes-Concepcion, J.; Brinkman, K.; Gray, J.

    2012-01-10

    While the storage of hydrogen for portable and stationary applications is regarded as critical in bringing PEM fuel cells to commercial acceptance, little is known of the environmental exposure risks posed in utilizing condensed phase chemical storage options as in complex hydrides. It is thus important to understand the effect of environmental exposure of metal hydrides in the case of accident scenarios. Simulated tests were performed following the United Nations standards to test for flammability and water reactivity in air for a destabilized lithium borohydride and magnesium hydride system in a 2 to 1 molar ratio respectively. It was determined that the mixture acted similarly to the parent, lithium borohydride, but at slower rate of reaction seen in magnesium hydride. To quantify environmental exposure kinetics, isothermal calorimetry was utilized to measure the enthalpy of reaction as a function of exposure time to dry and humid air, and liquid water. The reaction with liquid water was found to increase the heat flow significantly during exposure compared to exposure in dry or humid air environments. Calorimetric results showed the maximum normalized heat flow the fully charged material was 6 mW/mg under liquid phase hydrolysis; and 14 mW/mg for the fully discharged material also occurring under liquid phase hydrolysis conditions.

  6. Uranium metal reactions with hydrogen and water vapour and the reactivity of the uranium hydride produced

    SciTech Connect (OSTI)

    Godfrey, H.; Broan, C.; Goddard, D.; Hodge, N.; Woodhouse, G.; Diggle, A.; Orr, R.

    2013-07-01

    Within the nuclear industry, metallic uranium has been used as a fuel. If this metal is stored in a hydrogen rich environment then the uranium metal can react with the hydrogen to form uranium hydride which can be pyrophoric when exposed to air. The UK National Nuclear Laboratory has been carrying out a programme of research for Sellafield Limited to investigate the conditions required for the formation and persistence of uranium hydride and the reactivity of the material formed. The experimental results presented here have described new results characterising uranium hydride formed from bulk uranium at 50 and 160 C. degrees and measurements of the hydrolysis kinetics of these materials in liquid water. It has been shown that there is an increase in the proportion of alpha-uranium hydride in material formed at lower temperatures and that there is an increase in the rate of reaction with water of uranium hydride formed at lower temperatures. This may at least in part be attributable to a difference in the reaction rate between alpha and beta-uranium hydride. A striking observation is the strong dependence of the hydrolysis reaction rate on the temperature of preparation of the uranium hydride. For example, the reaction rate of uranium hydride prepared at 50 C. degrees was over ten times higher than that prepared at 160 C. degrees at 20% extent of reaction. The decrease in reaction rate with the extent of reaction also depended on the temperature of uranium hydride preparation.

  7. An example of neutronic penalizations in reactivity transient analysis using 3D coupled chain HEMERA

    SciTech Connect (OSTI)

    Dubois, F.; Normand, B.; Sargeni, A.

    2012-07-01

    HEMERA (Highly Evolutionary Methods for Extensive Reactor Analyses), is a fully coupled 3D computational chain developed jointly by IRSN and CEA. It is composed of CRONOS2 (core neutronics, cross sections library from APOLLO2), FLICA4 (core thermal-hydraulics) and the system code CATHARE. Multi-level and multi-dimensional models are developed to account for neutronics, core thermal-hydraulics, fuel thermal analysis and system thermal-hydraulics, dedicated to best-estimate, conservative simulations and sensitivity analysis. In IRSN, the HEMERA chain is widely used to study several types of reactivity accidents and for sensitivity studies. Just as an example of the HEMERA possibilities, we present here two types of neutronic penalizations and their impact on a power transient due to a REA (Rod Ejection Accident): in the first one, we studied a bum-up distribution modification and in the second one, a delayed-neutron fraction modification. Both modifications are applied to the whole core or localized in a few assemblies. Results show that it is possible to use global or local changes but 1) in case of bum-up modification, the total core power can increase when assembly peak power decrease so, care has to be taken if the goal is to maximize a local power peak and 2) for delayed-neutron fraction, a local modification can have the same effect as the one on the whole core, provided that it is large enough. (authors)

  8. High-Burnup BWR Fuel Behavior Under Simulated Reactivity-Initiated Accident Conditions

    SciTech Connect (OSTI)

    Nakamura, Takehiko; Kusagaya, Kazuyuki; Fuketa, Toyoshi; Uetsuka, Hiroshi

    2002-06-15

    Boiling water reactor (BWR) fuel at 56 to 61 GWd/tonne U was pulse irradiated in the Nuclear Safety Research Reactor (NSRR) to investigate fuel behavior under cold startup reactivity-initiated accident conditions. Current Japanese 8 x 8 type Step II BWR fuel from Fukushima Daini Unit 2 was refabricated to short segments, and thermal energy from 272 to 586 J/g (65 to 140 cal/g) was promptly inserted to the test rods. Cladding deformation of the BWR fuel by the pulse irradiation was smaller than that of pressurized water reactor (PWR) fuels. However, cladding failure occurred in tests with fuel at burnup of 61 GWd/tonne U at fuel enthalpies of 260 to 360 J/g (62 to 86 cal/g) during the early stages of transients, while the cladding remained cool. The failure was comparable to the one observed in high-burnup PWR fuel tests, in which embrittled cladding with dense hydride precipitation near the outer surface was fractured due to pellet cladding mechanical interaction. Transient fission gas release by the pulse irradiation was {approx}9.6 to 17% depending on the peak fuel enthalpy.

  9. Vehicle Technologies Office Merit Review 2015: 88 Kilowatt Automotive Inverter with New 900 Volt Silicon Carbide MOSFET Technology

    Broader source: Energy.gov [DOE]

    Presentation given by Cree at 2015 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about 88 kilowatt automotive inverter with new...

  10. Voltage control for a wind power plant based on the available reactive current of a DFIG and its impacts on the point of interconnection

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Usman, Yasir; Kim, Jinho; Muljadi, Eduard; Kang, Yong Cheol

    2016-01-01

    Wake effects cause wind turbine generators (WTGs) within a wind power plant (WPP) to produce different levels of active power and subsequent reactive power capabilities. Further, the impedance between a WTG and the point of interconnection (POI)-which depends on the distance between them-impacts the WPP's reactive power injection capability at the POI. This paper proposes a voltage control scheme for a WPP based on the available reactive current of the doubly-fed induction generators (DFIGs) and its impacts on the POI to improve the reactive power injection capability of the WPP. In this paper, a design strategy for modifying the gainmore » of DFIG controller is suggested and the comprehensive properties of these control gains are investigated. In the proposed scheme, the WPP controller, which operates in a voltage control mode, sends the command signal to the DFIGs based on the voltage difference at the POI. The DFIG controllers, which operate in a voltage control mode, employ a proportional controller with a limiter. The gain of the proportional controller is adjusted depending on the available reactive current of the DFIG and the series impedance between the DFIG and the POI. The performance of the proposed scheme is validated for various disturbances such as a reactive load connection and grid fault using an EMTP-RV simulator. Furthermore, simulation results demonstrate that the proposed scheme promptly recovers the POI voltage by injecting more reactive power after a disturbance than the conventional scheme.« less

  11. Voltage control for a wind power plant based on the available reactive current of a DFIG and its impacts on the point of interconnection

    SciTech Connect (OSTI)

    Usman, Yasir; Kim, Jinho; Muljadi, Eduard; Kang, Yong Cheol

    2016-01-01

    Wake effects cause wind turbine generators (WTGs) within a wind power plant (WPP) to produce different levels of active power and subsequent reactive power capabilities. Further, the impedance between a WTG and the point of interconnection (POI)-which depends on the distance between them-impacts the WPP's reactive power injection capability at the POI. This paper proposes a voltage control scheme for a WPP based on the available reactive current of the doubly-fed induction generators (DFIGs) and its impacts on the POI to improve the reactive power injection capability of the WPP. In this paper, a design strategy for modifying the gain of DFIG controller is suggested and the comprehensive properties of these control gains are investigated. In the proposed scheme, the WPP controller, which operates in a voltage control mode, sends the command signal to the DFIGs based on the voltage difference at the POI. The DFIG controllers, which operate in a voltage control mode, employ a proportional controller with a limiter. The gain of the proportional controller is adjusted depending on the available reactive current of the DFIG and the series impedance between the DFIG and the POI. The performance of the proposed scheme is validated for various disturbances such as a reactive load connection and grid fault using an EMTP-RV simulator. Furthermore, simulation results demonstrate that the proposed scheme promptly recovers the POI voltage by injecting more reactive power after a disturbance than the conventional scheme.

  12. Reactive amendment saltstone (RAS). A novel approach for improved sorption/retention of radionuclides such as technetium and iodine

    SciTech Connect (OSTI)

    Dixon, K. L.; Knox, A. S.; Cozzi, A. D.; Flach, G. P.; Hill, K. A.

    2015-09-30

    This study examined the use of reactive amendments (hydroxyapatite, activated carbon, and two types of organoclays) that prior research suggests may improve retention of 99Tc and 129I. Tests were conducted using surrogates for 99Tc (NaReO4) and 129I (NaI). Results showed that adding up to 10% of organoclay improved the retention of Re without adversely impacting hydraulic properties. To a lesser extent, iodine retention was also improved by adding up to 10% organoclay. Numerical modeling showed that using organoclay as a reactive barrier may significantly retard 99Tc release from saltstone disposal units.

  13. Impact of the control rod consumption on the reactivity control of a SFR break-even core

    SciTech Connect (OSTI)

    Blanchet, D.; Fontaine, B.

    2012-07-01

    Current design studies on Sodium Fast Reactor (SFR) differ from those performed in the past by the fact that design criteria are now those of the Generation IV reactors. In order to improve their safety, reactors with break-even cores are preferred because they minimize the needs in terms of reactivity control and limit the consequences of control rod withdrawal. Furthermore, as the reactivity control needs are low, break-even core enables the use of absorbing materials with reduced efficiency (natural boron, hafnium...). Nevertheless, the use of control rods with few absorbing materials may present the disadvantage of a non-negligible ({approx}10%) loss of efficiency due to their consumption under irradiation. This paper presents a methodology to calculate accurately and analyze this consumption. (authors)

  14. Structure and reactivity of chemisorbed species and reaction intermediates: Progress report, December 1, 1984--November 30, 1985

    SciTech Connect (OSTI)

    Madey, T.E.; Kelley, R.D.

    1985-08-01

    The areas of work have supported a common theme: the structure and reactivity of chemisorbed species and reaction intermediate of importance to catalysis. A variety of tools have been to study the structure and chemistry of surface species, and to develop models and concepts of broad utility in chemisorption and catalysis. Adsorption of carbon monoxide, ammonia, hydrogen, and sulfur are discussed. Results of the research conducted or completed in the last year, as well as plans for the coming year, are summarized in this report. The results will be presented in three sections: (a) Surface Molecular Structure and Reactivity as Studied Using Electron Simulated Desorption Ion Angular Distribution (ESDIAD) and High Resolution Electron Energy Loss Spectroscopy (HREELS); (b) Neutron Inelastic Scattering Studies of Adsorption and Reaction on Catalysts; and (c) Reaction Kinetics at High Pressures over Single Crystal Catalysts.

  15. Multi-Objective Advanced Inverter Controls to Dispatch the Real and Reactive Power of Many Distributed PV Systems.

    SciTech Connect (OSTI)

    Reno, Matthew J.; Lave, Matthew Samuel; Broderick, Robert Joseph; Seuss, John; Grijalva, Santiago

    2016-01-01

    The research presented in this report compares several real - time control strategies for the power output of a large number of PV distributed throughout a large distribution feeder circuit. Both real and reactive power controls are considered with the goal of minimizing network over - voltage violations caused by large amounts of PV generation. Several control strategies are considered under various assumptions regarding the existence and latency of a communication network. The control parameters are adjusted to maximize the effectiveness of each control. The controls are then compared based on their ability to achieve multiple objectiv es. These objectives include minimizing the total number of voltage violations , minimizing the total amount of PV energy curtailed or reactive power generated, and maximizing the fairness of any control action among all PV systems . The controls are simulat ed on the OpenDSS platform using time series load and spatially - distributed irradiance data.

  16. The Development and Application of Reactive Transport Modeling Techniques to Study Radionuclide Migration at Yucca Mountain, NV

    SciTech Connect (OSTI)

    Viswanathan, Hari Selvi

    1999-09-01

    Yucca Mountain, Nevada has been chosen as a possible site for the first high level radioactive waste repository in the United States. As part of the site investigation studies, we need to make scientifically rigorous estimations of radionuclide migration in the event of a repository breach. Performance assessment models used to make these estimations are computationally intensive. We have developed two reactive transport modeling techniques to simulate radionuclide transport at Yucca Mountain: (1) the selective coupling approach applied to the convection-dispersion-reaction (CDR) model and (2) a reactive stream tube approach (RST). These models were designed to capture the important processes that influence radionuclide migration while being computationally efficient. The conventional method of modeling reactive transport models is to solve a coupled set of multi-dimensional partial differential equations for the relevant chemical components in the system. We have developed an iterative solution technique, denoted the selective coupling method, that represents a versatile alternative to traditional uncoupled iterative techniques and the filly coupled global implicit method. We show that selective coupling results in computational and memory savings relative to these approaches. We develop RST as an alternative to the CDR method for solving large two- or three-dimensional reactive transport simulations for cases in which one is interested in predicting the flux across a specific control plane. In the RST method, the multidimensional problem is reduced to a series of one-dimensional transport simulations along streamlines. The key assumption with RST is that mixing at the control plane approximates the transverse dispersion between streamlines. We compare the CDR and RST approaches for several scenarios that are relevant to the Yucca Mountain Project. For example, we apply the CDR and RST approaches to model an ongoing field experiment called the Unsaturated Zone Transport Test.

  17. Determination of reactive oxygen species from ZnO micro-nano structures with shape-dependent photocatalytic activity

    SciTech Connect (OSTI)

    He, Weiwei; Zhao, Hongxiao; Jia, Huimin; Yin, Jun-Jie; Zheng, Zhi

    2014-05-01

    Graphical abstract: ZnO micro/nano structures with shape dependent photocatalytic activity were prepared by hydrothermal reaction. The generations of hydroxyl radical, superoxide and singlet oxygen from irradiated ZnO were identified precisely by electron spin resonance spectroscopy. The type of reactive oxygen species was determined by band gap structure of ZnO. - Highlights: ZnO micro/nano structures with different morphologies were prepared by solvothermal reaction. Multi-pod like ZnO structures exhibited superior photocatalytic activity. The generations of hydroxyl radical, superoxide and singlet oxygen from irradiated ZnO were characterized precisely by electron spin resonance spectroscopy. The type of reactive oxygen species was determined by band gap structure of ZnO. - Abstract: ZnO micro/nano structures with different morphologies have been prepared by the changing solvents used during their synthesis by solvothermal reaction. Three typical shapes of ZnO structures including hexagonal, bell bottom like and multi-pod formed and were characterized by scanning electron microscopy and X-ray diffraction. Multi pod like ZnO structures exhibited the highest photocatalytic activity toward degradation of methyl orange. Using electron spin resonance spectroscopy coupled with spin trapping techniques, we demonstrate an effective way to identify precisely the generation of hydroxyl radicals, superoxide and singlet oxygen from the irradiated ZnO multi pod structures. The type of reactive oxygen species formed was predictable from the band gap structure of ZnO. These results indicate that the shape of micro-nano structures significantly affects the photocatalytic activity of ZnO, and demonstrate the value of electron spin resonance spectroscopy for characterizing the type of reactive oxygen species formed during photoexcitation of semiconductors.

  18. Reactivation of AKT signaling following treatment of cancer cells with PI3K inhibitors attenuates their antitumor effects

    SciTech Connect (OSTI)

    Dufour, Marc; Dormond-Meuwly, Anne; Pythoud, Catherine; Demartines, Nicolas; Dormond, Olivier

    2013-08-16

    Highlights: PI3K inhibitors inhibit AKT only transiently. Re-activation of AKT limits the anti-cancer effect of PI3K inhibitors. The results suggest to combine PI3K and AKT inhibitors in cancer therapy. -- Abstract: Targeting the phosphatidylinositol-3-kinase (PI3K) is a promising approach in cancer therapy. In particular, PI3K blockade leads to the inhibition of AKT, a major downstream effector responsible for the oncogenic activity of PI3K. However, we report here that small molecule inhibitors of PI3K only transiently block AKT signaling. Indeed, treatment of cancer cells with PI3K inhibitors results in a rapid inhibition of AKT phosphorylation and signaling which is followed by the reactivation of AKT signaling after 48 h as observed by Western blot. Reactivation of AKT signaling occurs despite effective inhibition of PI3K activity by PI3K inhibitors. In addition, wortmannin, a broad range PI3K inhibitor, did not block AKT reactivation suggesting that AKT signals independently of PI3K. In a therapeutical perspective, combining AKT and PI3K inhibitors exhibit stronger anti-proliferative and pro-apoptotic effects compared to AKT or PI3K inhibitors alone. Similarly, in a tumor xenograft mouse model, concomitant PI3K and AKT blockade results in stronger anti-cancer activity compared with either blockade alone. This study shows that PI3K inhibitors only transiently inhibit AKT which limits their antitumor activities. It also provides the proof of concept to combine PI3K inhibitors with AKT inhibitors in cancer therapy.

  19. Reactive sputter deposition of pyrite structure transition metal disulfide thin films: Microstructure, transport, and magnetism

    SciTech Connect (OSTI)

    Baruth, A.; Manno, M.; Narasimhan, D.; Shankar, A.; Zhang, X.; Johnson, M.; Aydil, E. S.; Leighton, C. [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2012-09-01

    Transition metal disulfides crystallizing in the pyrite structure (e.g., TMS{sub 2}, with TM = Fe, Co, Ni, and Cu) are a class of materials that display a remarkably diverse array of functional properties. These properties include highly spin-polarized ferromagnetism (in Co{sub 1-x}Fe{sub x}S{sub 2}), superconductivity (in CuS{sub 2}), an antiferromagnetic Mott insulating ground state (in NiS{sub 2}), and semiconduction with close to optimal parameters for solar absorber applications (in FeS{sub 2}). Exploitation of these properties in heterostructured devices requires the development of reliable and reproducible methods for the deposition of high quality pyrite structure thin films. In this manuscript, we report on the suitability of reactive sputter deposition from metallic targets in an Ar/H{sub 2}S environment as a method to achieve exactly this. Optimization of deposition temperature, Ar/H{sub 2}S pressure ratio, and total working gas pressure, assisted by plasma optical emission spectroscopy, reveals significant windows over which deposition of single-phase, polycrystalline, low roughness pyrite films can be achieved. This is illustrated for the test cases of the ferromagnetic metal CoS{sub 2} and the diamagnetic semiconductor FeS{sub 2}, for which detailed magnetic and transport characterization are provided. The results indicate significant improvements over alternative deposition techniques such as ex situ sulfidation of metal films, opening up exciting possibilities for all-sulfide heterostructured devices. In particular, in the FeS{sub 2} case it is suggested that fine-tuning of the sputtering conditions provides a potential means to manipulate doping levels and conduction mechanisms, critical issues in solar cell applications. Parenthetically, we note that conditions for synthesis of phase-pure monosulfides and thiospinels are also identified.

  20. A reactive force field study of Li/C systems for electrical energy storage

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Raju, Muralikrishna; Ganesh, P.; Kent, Paul R. C.; van Duin, Adri C.T.

    2015-04-02

    Graphitic carbon is still the most ubiquitously used anode material in Li-ion batteries. In spite of its ubiquity, there are few theoretical studies that fully capture the energetics and kinetics of Li in graphite and related nanostructures at experimentally relevant length, time-scales, and Li-ion concentrations. In this paper, we describe the development and application of a ReaxFF reactive force field to describe Li interactions in perfect and defective carbon-based materials using atomistic simulations. We develop force field parameters for Li–C systems using van der Waals-corrected density functional theory (DFT). Grand canonical Monte Carlo simulations of Li intercalation in perfect graphitemore » with this new force field not only give a voltage profile in good agreement with known experimental and DFT results but also capture the in-plane Li ordering and interlayer separations for stage I and II compounds. In defective graphite, the ratio of Li/C (i.e., the capacitance increases and voltage shifts) both in proportion to the concentration of vacancy defects and metallic lithium is observed to explain the lithium plating seen in recent experiments. We also demonstrate the robustness of the force field by simulating model carbon nanostructures (i.e., both 0D and 1D structures) that can be potentially used as battery electrode materials. Whereas a 0D defective onion-like carbon facilitates fast charging/discharging rates by surface Li adsorption, a 1D defect-free carbon nanorod requires a critical density of Li for intercalation to occur at the edges. Our force field approach opens the opportunity for studying energetics and kinetics of perfect and defective Li/C structures containing thousands of atoms as a function of intercalation. As a result, this is a key step toward modeling of realistic carbon materials for energy applications.« less

  1. Subsurface Multiphase Flow and Multicomponent Reactive Transport Modeling using High-Performance Computing

    SciTech Connect (OSTI)

    Hammond, Glenn E.; Lichtner, Peter C.; Lu, Chuan

    2007-08-01

    Numerical modeling has become a critical tool to the Department of Energy for evaluating the environmental impact of alternative energy sources and remediation strategies for legacy waste sites. Unfortunately, the physical and chemical complexity of many sites overwhelms the capabilities of even most state of the art groundwater models. Of particular concern are the representation of highly-heterogeneous stratified rock/soil layers in the subsurface and the biological and geochemical interactions of chemical species within multiple fluid phases. Clearly, there is a need for higher-resolution modeling (i.e. more spatial, temporal, and chemical degrees of freedom) and increasingly mechanistic descriptions of subsurface physicochemical processes. We present research being performed in the development of PFLOTRAN, a parallel multiphase flow and multicomponent reactive transport model. Written in Fortran90, PFLOTRAN is founded upon PETSc data structures and solvers and has exhibited impressive strong scalability on up to 4000 processors on the ORNL Cray XT3. We are employing PFLOTRAN in the simulation of uranium transport at the Hanford 300 Area, a contaminated site of major concern to the Department of Energy, the State of Washington, and other government agencies where overly-simplistic historical modeling erroneously predicted decade removal times for uranium by ambient groundwater flow. By leveraging the billions of degrees of freedom available through high-performance computation using tens of thousands of processors, we can better characterize the release of uranium into groundwater and its subsequent transport to the Columbia River, and thereby better understand and evaluate the effectiveness of various proposed remediation strategies.

  2. Oxidative stress/reactive metabolite gene expression signature in rat liver detects idiosyncratic hepatotoxicants

    SciTech Connect (OSTI)

    Leone, Angelique; Nie, Alex; Brandon Parker, J.; Sawant, Sharmilee; Piechta, Leigh-Anne; Kelley, Michael F. Mark Kao, L.; Jim Proctor, S.; Verheyen, Geert; Johnson, Mark D.; Lord, Peter G.; McMillian, Michael K.

    2014-03-15

    Previously we reported a gene expression signature in rat liver for detecting a specific type of oxidative stress (OS) related to reactive metabolites (RM). High doses of the drugs disulfiram, ethinyl estradiol and nimesulide were used with another dozen paradigm OS/RM compounds, and three other drugs flutamide, phenacetin and sulindac were identified by this signature. In a second study, antiepileptic drugs were compared for covalent binding and their effects on OS/RM; felbamate, carbamazepine, and phenobarbital produced robust OS/RM gene expression. In the present study, liver RNA samples from drug-treated rats from more recent experiments were examined for statistical fit to the OS/RM signature. Of all 97 drugs examined, in addition to the nine drugs noted above, 19 more were identified as OS/RM-producing compounds—chlorpromazine, clozapine, cyproterone acetate, dantrolene, dipyridamole, glibenclamide, isoniazid, ketoconazole, methapyrilene, naltrexone, nifedipine, sulfamethoxazole, tamoxifen, coumarin, ritonavir, amitriptyline, valproic acid, enalapril, and chloramphenicol. Importantly, all of the OS/RM drugs listed above have been linked to idiosyncratic hepatotoxicity, excepting chloramphenicol, which does not have a package label for hepatotoxicity, but does have a black box warning for idiosyncratic bone marrow suppression. Most of these drugs are not acutely toxic in the rat. The OS/RM signature should be useful to avoid idiosyncratic hepatotoxicity of drug candidates. - Highlights: • 28 of 97 drugs gave a positive OS/RM gene expression signature in rat liver. • The specificity of the signature for human idiosyncratic hepatotoxicants was 98%. • The sensitivity of the signature for human idiosyncratic hepatotoxicants was 75%. • The signature can help eliminate hepatotoxicants from drug development.

  3. IGF-I enhances cellular senescence via the reactive oxygen species-p53 pathway

    SciTech Connect (OSTI)

    Handayaningsih, Anastasia-Evi; Takahashi, Michiko; Fukuoka, Hidenori; Iguchi, Genzo; Nishizawa, Hitoshi; Yamamoto, Masaaki; Suda, Kentaro; Takahashi, Yutaka

    2012-08-24

    Highlights: Black-Right-Pointing-Pointer Cellular senescence plays an important role in tumorigenesis and aging process. Black-Right-Pointing-Pointer We demonstrated IGF-I enhanced cellular senescence in primary confluent cells. Black-Right-Pointing-Pointer IGF-I enhanced cellular senescence in the ROS and p53-dependent manner. Black-Right-Pointing-Pointer These results may explain the underlying mechanisms of IGF-I involvement in tumorigenesis and in regulation of aging. -- Abstract: Cellular senescence is characterized by growth arrest, enlarged and flattened cell morphology, the expression of senescence-associated {beta}-galactosidase (SA-{beta}-gal), and by activation of tumor suppressor networks. Insulin-like growth factor-I (IGF-I) plays a critical role in cellular growth, proliferation, tumorigenesis, and regulation of aging. In the present study, we show that IGF-I enhances cellular senescence in mouse, rat, and human primary cells in the confluent state. IGF-I induced expression of a DNA damage marker, {gamma}H2AX, the increased levels of p53 and p21 proteins, and activated SA-{beta}-gal. In the confluent state, an altered downstream signaling of IGF-I receptor was observed. Treatment with a reactive oxygen species (ROS) scavenger, N-acetylcystein (NAC) significantly suppressed induction of these markers, indicating that ROS are involved in the induction of cellular senescence by IGF-I. In p53-null mouse embryonic fibroblasts, the IGF-I-induced augmentation of SA-{beta}-gal and p21 was inhibited, demonstrating that p53 is required for cellular senescence induced by IGF-I. Thus, these data reveal a novel pathway whereby IGF-I enhances cellular senescence in the ROS and p53-dependent manner and may explain the underlying mechanisms of IGF-I involvement in tumorigenesis and in regulation of aging.

  4. Thermal conductivity of nitride films of Ti, Cr, and W deposited by reactive magnetron sputtering

    SciTech Connect (OSTI)

    Jagannadham, Kasichainula

    2015-05-15

    Nitride films of Ti, Cr, and W were deposited using reactive magnetron sputtering from metal targets in argon and nitrogen plasma. TiN films with (200) orientation were achieved on silicon (100) at the substrate temperature of 500 and 600?C. The films were polycrystalline at lower temperature. An amorphous interface layer was observed between the TiN film and Si wafer deposited at 600?C. TiN film deposited at 600?C showed the nitrogen to Ti ratio to be near unity, but films deposited at lower temperature were nitrogen deficient. CrN film with (200) orientation and good stoichiometry was achieved at 600?C on Si(111) wafer but the film deposited at 500?C showed cubic CrN and hexagonal Cr{sub 2}N phases with smaller grain size and amorphous back ground in the x-ray diffraction pattern. An amorphous interface layer was not observed in the cubic CrN film on Si(111) deposited at 600?C. Nitride film of tungsten deposited at 600?C on Si(100) wafer was nitrogen deficient, contained both cubic W{sub 2}N and hexagonal WN phases with smaller grain size. Nitride films of tungsten deposited at 500?C were nonstoichiometric and contained cubic W{sub 2}N and unreacted W phases. There was no amorphous phase formed along the interface for the tungsten nitride film deposited at 600?C on the Si wafer. Thermal conductivity and interface thermal conductance of all the nitride films of Ti, Cr, and W were determined by transient thermoreflectance technique. The thermal conductivity of the films as function of deposition temperature, microstructure, nitrogen stoichiometry and amorphous interaction layer at the interface was determined. Tungsten nitride film containing both cubic and hexagonal phases was found to exhibit much higher thermal conductivity and interface thermal conductance. The amorphous interface layer was found to reduce effective thermal conductivity of TiN and CrN films.

  5. Reactivity of liquid and semisolid secondary organic carbon with chloride and nitrate in atmospheric aerosols

    SciTech Connect (OSTI)

    Wang, Bingbing; O'Brien, Rachel E.; Kelly, Stephen T.; Shilling, John E.; Moffet, Ryan C.; Gilles, Mary K.; Laskin, Alexander

    2015-05-14

    Constituents of secondary organic carbon (SOC) in atmospheric aerosols are often mixed with inorganic components and compose a significant mass fraction of fine particulate matter in the atmosphere. Interactions between SOC and other condensed-phase species are not well understood. Here, we investigate the reactions of liquid-like and semi-solid SOC from ozonolysis of limonene (LSOC) and ?-pinene (PSOC) with NaCl using a set of complementary micro-spectroscopic analyses. These reactions result in chloride depletion in the condensed phase, release of gaseous HCl, and formation of organic salts. The reactions attributed to acid displacement by SOC acidic components are driven by the high volatility of HCl. Similar reactions can take place in SOC/NaNO? particles. The results show that an increase in SOC mass fraction in the internally mixed SOC/NaCl particles leads to higher chloride depletion. Glass transition temperatures and viscosity of PSOC were estimated for atmospherically relevant conditions. Data show that the reaction extent depends on SOC composition, particle phase state and viscosity, mixing state, temperature, relative humidity (RH), and reaction time. LSOC shows slightly higher potential to deplete chloride than PSOC. Higher particle viscosity at low temperatures and RH can hinder these acid displacement reactions. Formation of organic salts from these overlooked reactions can alter particle physiochemical properties and may affect their reactivity and ability to act as cloud condensation and ice nuclei. The release and potential recycling of HCl and HNO? from reacted aerosol particles may have important implications for atmospheric chemistry.

  6. Controlling ion fluxes during reactive sputter-deposition of SnO{sub 2}:F

    SciTech Connect (OSTI)

    Jäger, Timo Romanyuk, Yaroslav E.; Tiwari, Ayodhya N.; Anders, André

    2014-07-21

    Magnetron sputtering of fluorine-doped tin oxide (FTO) is a scalable deposition method for large-area transparent conducting films used in fenestration, photovoltaics, and other applications. The electrical conductivity of sputtered FTO is, however, lower than that of spray-pyrolized FTO because of the ion damage induced by high energy ions leading to a reduction of the crystal quality in sputtered FTO films. In this study, various ion species present during the reactive sputtering of a metallic tin target in a mixed Ar/O{sub 2}/CF{sub 4} atmosphere are systematically characterized by energy and mass spectrometry, and possible ways of controlling the ion fluxes are explored. Ion energy distribution functions (IEDFs) of the negative ions F{sup −} and O{sup −} exhibit large peaks at an energy corresponding to the full target voltage. Although the applied partial pressure of CF{sub 4} is about 1/30 than that of O{sub 2}, the obtained IEDFs of F{sup −} and O{sup −} have comparable peak height, which can be attributed to a higher electronegativity of F. The IEDFs of positively charged O{sup +}, O{sub 2}{sup +}, Ar{sup +}, and Sn{sup +} species have their peaks around 2–8 eV. To control ion fluxes a solenoid or permanent magnets were placed between the target and the mass spectrometer. The flux of positive ions could be varied by several orders of magnitude as a function of the applied current through the solenoid, whereas the high-energy (>100 eV) negative F{sup −} and O{sup −} ions were not notably deflected. By using permanent magnets with the B-field orthogonal to the ion trajectory, the flux of O{sup −} ions could be decreased by two orders and the exposure to the high-energy F{sup −} ions was completely suppressed.

  7. Reactive force field study of Li/C systems for electrical energy storage

    SciTech Connect (OSTI)

    Raju, Muralikrishna; Ganesh, P.; Kent, Paul R. C.; van Duin, Adri C.T.

    2015-04-02

    Graphitic carbon is still the most ubiquitously used anode material in Li-ion batteries. In spite of its ubiquity, there are few theoretical studies that fully capture the energetics and kinetics of Li in graphite and related nanostructures at experimentally relevant length, time-scales, and Li-ion concentrations. In this paper, we describe the development and application of a ReaxFF reactive force field to describe Li interactions in perfect and defective carbon-based materials using atomistic simulations. We develop force field parameters for Li–C systems using van der Waals-corrected density functional theory (DFT). Grand canonical Monte Carlo simulations of Li intercalation in perfect graphite with this new force field not only give a voltage profile in good agreement with known experimental and DFT results but also capture the in-plane Li ordering and interlayer separations for stage I and II compounds. In defective graphite, the ratio of Li/C (i.e., the capacitance increases and voltage shifts) both in proportion to the concentration of vacancy defects and metallic lithium is observed to explain the lithium plating seen in recent experiments. We also demonstrate the robustness of the force field by simulating model carbon nanostructures (i.e., both 0D and 1D structures) that can be potentially used as battery electrode materials. Whereas a 0D defective onion-like carbon facilitates fast charging/discharging rates by surface Li adsorption, a 1D defect-free carbon nanorod requires a critical density of Li for intercalation to occur at the edges. Our force field approach opens the opportunity for studying energetics and kinetics of perfect and defective Li/C structures containing thousands of atoms as a function of intercalation. As a result, this is a key step toward modeling of realistic carbon materials for energy applications.

  8. Influence of Al/CuO reactive multilayer films additives on exploding foil initiator

    SciTech Connect (OSTI)

    Zhou Xiang; Shen Ruiqi; Ye Yinghua; Zhu Peng; Hu Yan; Wu Lizhi

    2011-11-01

    An investigation on the influence of Al/CuO reactive multilayer films (RMFs) additives on exploding foil initiator was performed in this paper. Cu film and Cu/Al/CuO RMFs were produced by using standard microsystem technology and RF magnetron sputtering technology, respectively. Scanning electron microscopy characterization revealed the distinct layer structure of the as-deposited Al/CuO RMFs. Differential scanning calorimetry was employed to ascertain the amount of heat released in the thermite reaction between Al films and CuO films, which was found to be 2024 J/g. Electrical explosion tests showed that 600 V was the most matching voltage for our set of apparatus. The explosion process of two types of films was observed by high speed camera and revealed that compared with Cu film, an extra distinct combustion phenomenon was detected with large numbers of product particles fiercely ejected to a distance of about six millimeters for Cu/Al/CuO RMFs. By using the atomic emission spectroscopy double line technique, the reaction temperature was determined to be about 6000-7000 K and 8000-9000 K for Cu film and Cu/Al/CuO RMFs, respectively. The piezoelectricity of polyvinylidene fluoride film was employed to measure the average velocity of the slapper accelerated by the explosion of the films. The average velocities of the slappers were calculated to be 381 m/s and 326 m/s for Cu film and Cu/Al/CuO RMFs, respectively, and some probable reasons were discussed with a few suggestions put forward for further work.

  9. Tin removal from extreme ultraviolet collector optics by inductively coupled plasma reactive ion etching

    SciTech Connect (OSTI)

    Shin, H.; Srivastava, S. N.; Ruzic, D. N. [Center for Plasma Material Interactions, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2008-05-15

    Tin (Sn) has the advantage of delivering higher conversion efficiency compared to other fuel materials (e.g., Xe or Li) in an extreme ultraviolet (EUV) source, a necessary component for the leading next generation lithography. However, the use of a condensable fuel in a lithography system leads to some additional challenges for maintaining a satisfactory lifetime of the collector optics. A critical issue leading to decreased mirror lifetime is the buildup of debris on the surface of the primary mirror that comes from the use of Sn in either gas discharge produced plasma (GDPP) or laser produced plasma (LPP). This leads to a decreased reflectivity from the added material thickness and increased surface roughness that contributes to scattering. Inductively coupled plasma reactive ion etching with halide ions is one potential solution to this problem. This article presents results for etch rate and selectivity of Sn over SiO{sub 2} and Ru. The Sn etch rate in a chlorine plasma is found to be much higher (of the order of hundreds of nm/min) than the etch rate of other materials. A thermally evaporated Sn on Ru sample was prepared and cleaned using an inductively coupled plasma etching method. Cleaning was confirmed using several material characterization techniques. Furthermore, a collector mock-up shell was then constructed and etching was performed on Sn samples prepared in a Sn EUV source using an optimized etching recipe. The sample surface before and after cleaning was analyzed by atomic force microscopy, x-ray photoelectron spectroscopy, and Auger electron spectroscopy. The results show the dependence of etch rate on the location of Sn samples placed on the collector mock-up shell.

  10. Dynamic modeling of injection-induced fault reactivation and ground motion and impact on surface structures and human perception

    SciTech Connect (OSTI)

    Rutqvist, Jonny; Cappa, Frederic; Rinaldi, Antonio P.; Godano, Maxime

    2014-12-31

    We summarize recent modeling studies of injection-induced fault reactivation, seismicity, and its potential impact on surface structures and nuisance to the local human population. We used coupled multiphase fluid flow and geomechanical numerical modeling, dynamic wave propagation modeling, seismology theories, and empirical vibration criteria from mining and construction industries. We first simulated injection-induced fault reactivation, including dynamic fault slip, seismic source, wave propagation, and ground vibrations. From co-seismic average shear displacement and rupture area, we determined the moment magnitude to about Mw = 3 for an injection-induced fault reactivation at a depth of about 1000 m. We then analyzed the ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV), and frequency content, with comparison to the U.S. Bureau of Mines vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. For the considered synthetic Mw = 3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, and would not cause, in this particular case, upward CO2 leakage, but would certainly be felt by the local population.

  11. Effect of a detailed radial core expansion reactivity feedback model on ATWS calculations using SASSYS/SAS4A

    SciTech Connect (OSTI)

    Wigeland, R.A.

    1986-01-01

    The present emphasis on inherent safety and inherently safe designs for liquid-metal reactors has resulted in a need to represent the various reactivity feedback mechanisms as accurately as possible. In particular, the reactivity feedback from radial core expansion has been found to provide the dominant negative feedback contribution in postulated anticipated transient without scram (ATWS) events. Review of the existing modeling in the SASSYS/SAS4A computer code system revealed that while the modeling may be adequate for the early phases of various unprotected transients, the accuracy would be less than desirable for the extended transients which typically occur for inherently safe designs. The existing model for calculating the reactivity feedback from radial core expansion uses a feedback from radial core expansion uses a feedback coefficient in conjunction with changes in the temperatures of the grid support plate and the above-core load pad. The accuracy of this approach is determined partly by the conditions used in deriving the feedback coefficient, and their relevance to the transient being investigated. Accuracy is also affected by the need to include effects other than those that could be directly related to changes in the grid plate and above-core load pad temperatures, such as subassembly bowing and the potential for clearances to occur between subassemblies in the above-core load pad region. As a result, a detailed model was developed in an attempt to account for these and other effects in a more mechanistic form.

  12. Dynamic modeling of injection-induced fault reactivation and ground motion and impact on surface structures and human perception

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rutqvist, Jonny; Cappa, Frederic; Rinaldi, Antonio P.; Godano, Maxime

    2014-12-31

    We summarize recent modeling studies of injection-induced fault reactivation, seismicity, and its potential impact on surface structures and nuisance to the local human population. We used coupled multiphase fluid flow and geomechanical numerical modeling, dynamic wave propagation modeling, seismology theories, and empirical vibration criteria from mining and construction industries. We first simulated injection-induced fault reactivation, including dynamic fault slip, seismic source, wave propagation, and ground vibrations. From co-seismic average shear displacement and rupture area, we determined the moment magnitude to about Mw = 3 for an injection-induced fault reactivation at a depth of about 1000 m. We then analyzed themore » ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV), and frequency content, with comparison to the U.S. Bureau of Mines’ vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. For the considered synthetic Mw = 3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, and would not cause, in this particular case, upward CO2 leakage, but would certainly be felt by the local population.« less

  13. Effects of gasoline reactivity and ethanol content on boosted premixed and partially stratified low-temperature gasoline combustion (LTGC)

    SciTech Connect (OSTI)

    Dec, John E.; Yang, Yi; Ji, Chunsheng; Dernotte, Jeremie

    2015-04-14

    Low-temperature gasoline combustion (LTGC), based on the compression ignition of a premixed or partially premixed dilute charge, can provide thermal efficiencies (TE) and maximum loads comparable to those of turbo-charged diesel engines, and ultra-low NOx and particulate emissions. Intake boosting is key to achieving high loads with dilute combustion, and it also enhances the fuel's autoignition reactivity, reducing the required intake heating or hot residuals. These effects have the advantages of increasing TE and charge density, allowing greater timing retard with good stability, and making the fuel ?- sensitive so that partial fuel stratification (PFS) can be applied for higher loads and further TE improvements. However, at high boost the autoignition reactivity enhancement can become excessive, and substantial amounts of EGR are required to prevent overly advanced combustion. Accordingly, an experimental investigation has been conducted to determine how the tradeoff between the effects of intake boost varies with fuel-type and its impact on load range and TE. Five fuels are investigated: a conventional AKI=87 petroleum-based gasoline (E0), and blends of 10 and 20% ethanol with this gasoline to reduce its reactivity enhancement with boost (E10 and E20). Furthermore, a second zero-ethanol gasoline with AKI=93 (matching that of E20) was also investigated (CF-E0), and some neat ethanol data are also reported.

  14. Effects of gasoline reactivity and ethanol content on boosted premixed and partially stratified low-temperature gasoline combustion (LTGC)

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dec, John E.; Yang, Yi; Ji, Chunsheng; Dernotte, Jeremie

    2015-04-14

    Low-temperature gasoline combustion (LTGC), based on the compression ignition of a premixed or partially premixed dilute charge, can provide thermal efficiencies (TE) and maximum loads comparable to those of turbo-charged diesel engines, and ultra-low NOx and particulate emissions. Intake boosting is key to achieving high loads with dilute combustion, and it also enhances the fuel's autoignition reactivity, reducing the required intake heating or hot residuals. These effects have the advantages of increasing TE and charge density, allowing greater timing retard with good stability, and making the fuel Φ- sensitive so that partial fuel stratification (PFS) can be applied for highermore » loads and further TE improvements. However, at high boost the autoignition reactivity enhancement can become excessive, and substantial amounts of EGR are required to prevent overly advanced combustion. Accordingly, an experimental investigation has been conducted to determine how the tradeoff between the effects of intake boost varies with fuel-type and its impact on load range and TE. Five fuels are investigated: a conventional AKI=87 petroleum-based gasoline (E0), and blends of 10 and 20% ethanol with this gasoline to reduce its reactivity enhancement with boost (E10 and E20). Furthermore, a second zero-ethanol gasoline with AKI=93 (matching that of E20) was also investigated (CF-E0), and some neat ethanol data are also reported.« less

  15. Effects of gasoline reactivity and ethanol content on boosted premixed and partially stratified low-temperature gasoline combustion (LTGC)

    SciTech Connect (OSTI)

    Dec, John E.; Yang, Yi; Ji, Chunsheng; Dernotte, Jeremie

    2015-04-14

    Low-temperature gasoline combustion (LTGC), based on the compression ignition of a premixed or partially premixed dilute charge, can provide thermal efficiencies (TE) and maximum loads comparable to those of turbo-charged diesel engines, and ultra-low NOx and particulate emissions. Intake boosting is key to achieving high loads with dilute combustion, and it also enhances the fuel's autoignition reactivity, reducing the required intake heating or hot residuals. These effects have the advantages of increasing TE and charge density, allowing greater timing retard with good stability, and making the fuel Φ- sensitive so that partial fuel stratification (PFS) can be applied for higher loads and further TE improvements. However, at high boost the autoignition reactivity enhancement can become excessive, and substantial amounts of EGR are required to prevent overly advanced combustion. Accordingly, an experimental investigation has been conducted to determine how the tradeoff between the effects of intake boost varies with fuel-type and its impact on load range and TE. Five fuels are investigated: a conventional AKI=87 petroleum-based gasoline (E0), and blends of 10 and 20% ethanol with this gasoline to reduce its reactivity enhancement with boost (E10 and E20). Furthermore, a second zero-ethanol gasoline with AKI=93 (matching that of E20) was also investigated (CF-E0), and some neat ethanol data are also reported.

  16. The 'virtual density' principle of neutronics: Toward rapid computation of reactivity effects in practical core distortion scenarios

    SciTech Connect (OSTI)

    Reed, M.; Smith, K.; Forget, B.

    2013-07-01

    Fast reactor core reactivities are sensitive to geometric distortions arising from three distinct phenomena: (1) irradiation swelling of fuel throughout core lifetime, (2) thermal expansion of fuel during transients, and (3) mechanical oscillations during seismic events. Performing comprehensive reactivity analysis of these distortions requires methods for rapidly computing a multitude of minute reactivity changes. Thus, we introduce the 'virtual density' principle of neutronics as a new perturbation technique to achieve this rapid computation. This new method obviates many of the most challenging aspects of conventional geometric perturbation theory. Essentially, this 'virtual density' principle converts geometric perturbations into equivalent material density perturbations (either isotropic or anisotropic), which are highly accurate and comparatively simple to evaluate. While traditional boundary perturbation theory employs surface integrals, the 'virtual density' principle employs equivalent volume integrals. We introduce and validate this method in three subsequent stages: (1) isotropic 'virtual density', (2) anisotropic 'virtual density' for whole cores, and (3) anisotropic 'virtual density' for interior zones within cores. We numerically demonstrate its accuracy for 2-D core flowering scenarios. (authors)

  17. Reactive transport of uranium in fractured crystalline rock: Upscaling in time and distance

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dittrich, Timothy M.; Reimus, Paul W.

    2015-09-29

    In this study, batch adsorption and breakthrough column experiments were conducted to evaluate uranium transport through altered material that fills fractures in a granite rock system at the Grimsel Test Site in Switzerland at pH 6.9 and 7.9. The role of adsorption and desorption kinetics was evaluated with reactive transport modeling by comparing one-, two-, and three-site models. Emphasis was placed on describing long desorption tails that are important for upscaling in time and distance. The effect of increasing pH in injection solutions was also evaluated. For pH 6.9, a three-site model with forward rate constants between 0.07 and 0.8more » ml g–1 h–1, reverse rate constants between 0.001 and 0.06 h–1, and site densities of 1.3, 0.104, and 0.026 μmol g–1 for ‘weak/fast’, ‘strong/slow’, and ‘very strong/very slow’ sites provided the best fits. For pH 7.9, a three-site model with forward rate constants between 0.05 and 0.8 mL g–1 h–1, reverse rate constants between 0.001 and 0.6 h–1, and site densities of 1.3, 0.039, and 0.013 μmol g–1 for a ‘weak/fast’, ‘strong/slow’, and ‘very strong/very slow’ sites provided the best fits. Column retardation coefficients (Rd) were 80 for pH 6.9 and 10.3 for pH 7.9. Model parameters determined from the batch and column experiments were used in 50 year large-scale simulations for continuous and pulse injections and indicated that a three-site model is necessary at pH 6.9, although a Kd-type equilibrium partition model with one-site was adequate for large scale predictions at pH 7.9. Batch experiments were useful for predicting early breakthrough times in the columns while column experiments helped differentiate the relative importance of sorption sites and desorption rate constants on transport.« less

  18. Tuning the reactivity of mononuclear nonheme manganese(iv)-oxo complexes by triflic acid

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Chen, Junying; Yoon, Heejung; Lee, Yong -Min; Seo, Mi Sook; Sarangi, Ritimukta; Fukuzumi, Shunichi; Nam, Wonwoo

    2015-04-14

    Triflic acid (HOTf)-bound nonheme Mn(IV)-oxo complexes, [(L)MnIV(O)]2+–(HOTf)2 (L = N4Py and Bn-TPEN; N4Py = N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine and Bn-TPEN = N-benzyl-N,N',N'-tris(2-pyridylmethyl)ethane-1,2-diamine), were synthesized by adding HOTf to the solutions of the [(L)MnIV(O)]2+ complexes and were characterized by various spectroscopies. The one-electron reduction potentials of the MnIV(O) complexes exhibited a significant positive shift upon binding of HOTf. The driving force dependences of electron transfer (ET) from electron donors to the MnIV(O) and MnIV(O)–(HOTf)2 complexes were examined and evaluated in light of the Marcus theory of ET to determine the reorganization energies of ET. The smaller reorganization energies and much more positive reduction potentialsmore » of the [(L)MnIV(O)]2+–(HOTf)2 complexes resulted in greatly enhanced oxidation capacity towards one-electron reductants and para-X-substituted-thioanisoles. The reactivities of the Mn(IV)-oxo complexes were markedly enhanced by binding of HOTf, such as a 6.4 × 105-fold increase in the oxygen atom transfer (OAT) reaction (i.e., sulfoxidation). Such a remarkable acceleration in the OAT reaction results from the enhancement of ET from para-X-substituted-thioanisoles to the MnIV(O) complexes as revealed by the unified ET driving force dependence of the rate constants of OAT and ET reactions of [(L)MnIV(O)]2+–(HOTf)2. In contrast, deceleration was observed in the rate of H-atom transfer (HAT) reaction of [(L)MnIV(O)]2+–(HOTf)2 complexes with 1,4-cyclohexadiene as compared with those of the [(L)MnIV(O)]2+ complexes. Thus, the binding of two HOTf molecules to the MnIV(O) moiety resulted in remarkable acceleration of the ET rate when the ET is thermodynamically feasible. When the ET reaction is highly endergonic, the rate of the HAT reaction is decelerated due to the steric effect of the counter anion of HOTf.« less

  19. Cationic Gold Clusters Ligated with Differently Substituted Phosphines: Effect of Substitution on Ligand Reactivity and Binding

    SciTech Connect (OSTI)

    Johnson, Grant E.; Olivares, Astrid M.; Hill, David E.; Laskin, Julia

    2015-01-01

    We present a systematic study of the effect of the number of methyl (Me) and cyclohexyl (Cy) functional groups in monodentate phosphine ligands on the solution-phase synthesis of ligated sub-nanometer gold clusters and their gas-phase fragmentation pathways. Small mixed ligand cationic gold clusters were synthesized using ligand exchange reactions between pre-formed triphenylphosphine ligated (PPh3) gold clusters and monodentate Me- and Cy-substituted ligands in solution and characterized using electrospray ionization mass spectrometry (ESI-MS) and collision-induced dissociation (CID) experiments. Under the same experimental conditions, larger gold-PPh3 clusters undergo efficient exchange of unsubstituted PPh3 ligands for singly Me- and Cy-substituted PPh2Me and PPh2Cy ligands. The efficiency of ligand exchange decreases with an increasing number of Me or Cy groups in the substituted phosphine ligands. CID experiments performed for a series of ligand-exchanged gold clusters indicate that loss of a neutral Me-substituted ligand is preferred over loss of a neutral PPh3 ligand while the opposite trend is observed for Cy-substituted ligands. The branching ratio of the competing ligand loss channels is strongly correlated with the electron donating ability of the phosphorous lone pair as determined by the relative proton affinity of the ligand. The results indicate that the relative ligand binding energies increase in the order PMe3 < PPhMe2 < PPh2Me < PPh3< PPh2Cy < PPhCy2< PCy3. Furthermore, the difference in relative ligand binding energies increases with the number of substituted PPh3-mMem or PPh3-mCym ligands (L) exchanged onto each cluster. This study provides the first experimental determination of the relative binding energies of ligated gold clusters containing differently substituted monophosphine ligands, which are important to controlling their synthesis and reactivity in solution. The results also indicate that ligand substitution is an important parameter that must be considered in theoretical modeling of these complex systems

  20. Physical properties of epitaxial ZrN/MgO(001) layers grown by reactive magnetron sputtering

    SciTech Connect (OSTI)

    Mei, A. B.; Zhang, C.; Sardela, M.; Eckstein, J. N.; Rockett, A.; Howe, B. M.; Hultman, L.; Petrov, I.; Greene, J. E.

    2013-11-15

    Single-crystal ZrN films, 830 nm thick, are grown on MgO(001) at 450 °C by magnetically unbalanced reactive magnetron sputtering. The combination of high-resolution x-ray diffraction reciprocal lattice maps, high-resolution cross-sectional transmission electron microscopy, and selected-area electron diffraction shows that ZrN grows epitaxially on MgO(001) with a cube-on-cube orientational relationship, (001){sub ZrN}‖(001){sub MgO} and [100]{sub ZrN}‖[100]{sub MgO}. The layers are essentially fully relaxed with a lattice parameter of 0.4575 nm, in good agreement with reported results for bulk ZrN crystals. X-ray reflectivity results reveal that the films are completely dense with smooth surfaces (roughness = 1.3 nm, consistent with atomic-force microscopy analyses). Based on temperature-dependent electronic transport measurements, epitaxial ZrN/MgO(001) layers have a room-temperature resistivity ρ{sub 300K} of 12.0 μΩ-cm, a temperature coefficient of resistivity between 100 and 300 K of 5.6 × 10{sup −8}Ω-cm K{sup −1}, a residual resistivity ρ{sub o} below 30 K of 0.78 μΩ-cm (corresponding to a residual resistivity ratio ρ{sub 300Κ}/ρ{sub 15K} = 15), and the layers exhibit a superconducting transition temperature of 10.4 K. The relatively high residual resistivity ratio, combined with long in-plane and out-of-plane x-ray coherence lengths, ξ{sub ‖} = 18 nm and ξ{sub ⊥} = 161 nm, indicates high crystalline quality with low mosaicity. The reflectance of ZrN(001), as determined by variable-angle spectroscopic ellipsometry, decreases slowly from 95% at 1 eV to 90% at 2 eV with a reflectance edge at 3.04 eV. Interband transitions dominate the dielectric response above 2 eV. The ZrN(001) nanoindentation hardness and modulus are 22.7 ± 1.7 and 450 ± 25 GPa.

  1. Influence of cluster–support interactions on reactivity of size-selected NbxOy clusters

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Nakayama, Miki; Xue, Meng; An, Wei; Liu, Ping; White, Michael G.

    2015-04-17

    Size-selected niobium oxide nanoclusters (Nb3O5, Nb3O7, Nb4O7, and Nb4O10) were deposited at room temperature onto a Cu(111) surface and a thin film of Cu2O on Cu(111), and their interfacial electronic interactions and reactivity toward water dissociation were examined. These clusters were specifically chosen to elucidate the effects of the oxidation state of the metal centers; Nb3O5 and Nb4O7 are the reduced counterparts of Nb3O7 and Nb4O10, respectively. From two-photon photoemission spectroscopy (2PPE) measurements, we found that the work function increases upon cluster adsorption in all cases, indicating a negative interfacial dipole moment with the positive end pointing into the surface.more » The amount of increase was greater for the clusters with more metal centers and higher oxidation state. Additional analysis with DFT calculations of the clusters on Cu(111) indicated that the reduced clusters donate electrons to the substrate, indicating that the intrinsic cluster dipole moment makes a larger contribution to the overall interfacial dipole moment than charge transfer. X-ray photoelectron spectroscopy (XPS) measurements showed that the Nb atoms of Nb3O7 and Nb4O10 are primarily Nb5+ on Cu(111), while for the reduced Nb3O5 and Nb4O7 clusters, a mixture of oxidation states was observed on Cu(111). Temperature-programmed desorption (TPD) experiments with D2O showed that water dissociation occurred on all systems except for the oxidized Nb3O7 and Nb4O10 clusters on the Cu2O film. A comparison of our XPS and TPD results suggests that Nb5+ cations associated with Nb=O terminal groups act as Lewis acid sites which are key for water binding and subsequent dissociation. TPD measurements of 2-propanol dehydration also show that the clusters active toward water dissociation are indeed acidic. DFT calculations of water dissociation on Nb3O7 support our TPD results, but the use of bulk Cu2O(111) as a model for the Cu2O film merits future scrutiny in terms of interfacial charge transfer. The combination of our experimental and theoretical results suggests that both Lewis acidity and metal reducibility are important for water dissociation.« less

  2. Tuning the reactivity of mononuclear nonheme manganese(iv)-oxo complexes by triflic acid

    SciTech Connect (OSTI)

    Chen, Junying; Yoon, Heejung; Lee, Yong -Min; Seo, Mi Sook; Sarangi, Ritimukta; Fukuzumi, Shunichi; Nam, Wonwoo

    2015-04-14

    Triflic acid (HOTf)-bound nonheme Mn(IV)-oxo complexes, [(L)MnIV(O)]2+(HOTf)2 (L = N4Py and Bn-TPEN; N4Py = N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine and Bn-TPEN = N-benzyl-N,N',N'-tris(2-pyridylmethyl)ethane-1,2-diamine), were synthesized by adding HOTf to the solutions of the [(L)MnIV(O)]2+ complexes and were characterized by various spectroscopies. The one-electron reduction potentials of the MnIV(O) complexes exhibited a significant positive shift upon binding of HOTf. The driving force dependences of electron transfer (ET) from electron donors to the MnIV(O) and MnIV(O)(HOTf)2 complexes were examined and evaluated in light of the Marcus theory of ET to determine the reorganization energies of ET. The smaller reorganization energies and much more positive reduction potentials of the [(L)MnIV(O)]2+(HOTf)2 complexes resulted in greatly enhanced oxidation capacity towards one-electron reductants and para-X-substituted-thioanisoles. The reactivities of the Mn(IV)-oxo complexes were markedly enhanced by binding of HOTf, such as a 6.4 105-fold increase in the oxygen atom transfer (OAT) reaction (i.e., sulfoxidation). Such a remarkable acceleration in the OAT reaction results from the enhancement of ET from para-X-substituted-thioanisoles to the MnIV(O) complexes as revealed by the unified ET driving force dependence of the rate constants of OAT and ET reactions of [(L)MnIV(O)]2+(HOTf)2. In contrast, deceleration was observed in the rate of H-atom transfer (HAT) reaction of [(L)MnIV(O)]2+(HOTf)2 complexes with 1,4-cyclohexadiene as compared with those of the [(L)MnIV(O)]2+ complexes. Thus, the binding of two HOTf molecules to the MnIV(O) moiety resulted in remarkable acceleration of the ET rate when the ET is thermodynamically feasible. When the ET reaction is highly endergonic, the rate of the HAT reaction is decelerated due to the steric effect of the counter anion of HOTf.

  3. STARTUP REACTIVITY ACCOUNTABILITY ATTRIBUTED TO ISOTOPIC TRANSMUTATIONS IN THE IRRADIATED BERYLLIUM REFLECTOR OF THE HIGH FLUX ISTOTOPE REACTOR

    SciTech Connect (OSTI)

    Chandler, David [ORNL] [ORNL; Maldonado, G Ivan [ORNL] [ORNL; Primm, Trent [ORNL] [ORNL

    2010-01-01

    The objective of this study is to develop a methodology to predict the reactivity impact as a function of outage time between cycles of 3He, 6Li, and other poisons in the High Flux Isotope Reactor s (HFIR) beryllium reflector. The reactivity worth at startup of the HFIR has been incorrectly predicted in the past after the reactor has been shut-down for long periods of time. The incorrect prediction was postulated to be due to the erroneous calculation of 3He buildup in the beryllium reflector. It is necessary to develop a better estimate of the start-of-cycle symmetric critical control element positions since if the estimated and actual symmetrical critical control element positions differ by more than $1.55 in reactivity (approximately one-half inch in control element startup position), HFIR is to be shutdown and a technical evaluation is performed to resolve the discrepancy prior to restart. 3He is generated and depleted during operation, but during an outage, the depletion of 3He ceases because it is a stable isotope. 3He is born from the radioactive decay of tritium, and thus the concentration of 3He increases during shutdown. The computer program SCALE, specifically the TRITON and CSAS5 control modules including the KENO V.A, COUPLE, and ORIGEN functional modules were utilized in this study. An equation relating the down time (td) to the change in symmetric control element position was generated and validated against measurements for approximately 40 HFIR operating cycles. The newly-derived correlation was shown to improve accuracy of predictions for long periods of down time.

  4. Study of Inhibition, Reactivation and Aging Processes of Pesticides Using Graphene Nanosheets/Gold Nanoparticles-Based Acetylcholinesterase Biosensor

    SciTech Connect (OSTI)

    Zhang, Lin; Long, Linjuan; Zhang, Weiying; Du, Dan; Lin, Yuehe

    2012-09-10

    Organophosphate (OP) and carbamate pesticides exert their toxicity via attacking the hydroxyl moiety of serine in the 'active site' of acetylcholinesterase (AChE). In this paper we developed a stable AChE biosensor based on self-assembling AChE to graphene nanosheet (GN)-gold nanoparticles (AuNPs) nanocomposite electrode for investigation of inhibition, reactivation and aging processes of different pesticides. It is confirmed that pesticides can inhibit AChE in a short time. OPs poisoning is treatable with oximes while carbarmates exposure is insensitive to oximes. The proposed electrochemical approach thus provides a new simple tool for comparison of pesticide sensitivity and guide of therapeutic intervention.

  5. Quantifying and Addressing the DOE Material Reactivity Requirements with Analysis and Testing of Hydrogen Storage Materials & Systems

    SciTech Connect (OSTI)

    Khalil, Y. F

    2015-01-05

    The objective of this project is to examine safety aspects of candidate hydrogen storage materials and systems being developed in the DOE Hydrogen Program. As a result of this effort, the general DOE safety target will be given useful meaning by establishing a link between the characteristics of new storage materials and the satisfaction of safety criteria. This will be accomplished through the development and application of formal risk analysis methods, standardized materials testing, chemical reactivity characterization, novel risk mitigation approaches and subscale system demonstration. The project also will collaborate with other DOE and international activities in materials based hydrogen storage safety to provide a larger, highly coordinated effort.

  6. A physics study for negative void reactivity in compact supercritical CO{sub 2}-cooled fast reactor

    SciTech Connect (OSTI)

    Kim, Y.; Hartanto, D.; Lee, J. I.

    2013-07-01

    A compact S-CO{sub 2}-cooled fast reactor which has negative Coolant Void Reactivity (CVR) has been investigated. A negative CVR is important for the gas cooled fast reactor as an inherent safety mechanism to prevent the sudden positive reactivity insertion when the loss of coolant accident happens. An alternative solution to reduce the CVR is investigated in this study by using O-17 instead of O-16 in UO{sub 2} fuel. By using O-17 in the fuel, it is found that the CVR can even be negative. Impacts of the radial reflector on the CVR are also evaluated for the small SCO{sub 2} cooled fast reactor in this study. We have considered a pure lead (Pb) reflector and a lead magnesium eutectic (LME) reflector as alternative radial reflectors of the S-CO 2-cooled fast reactor. It has been shown that, with the LME radial reflector, the CVR can be negative, while the pure lead reflector provides a slightly positive CVR. (authors)

  7. Real Power and Reactive Power Control of a Three-Phase Single-Stage-PV System and PV voltage Stability

    SciTech Connect (OSTI)

    Li, Huijuan; Xu, Yan; Adhikari, Sarina; Rizy, D Tom; Li, Fangxing; Irminger, Philip

    2012-01-01

    Grid-connected photovoltaic (PV) systems with power electronic interfaces can provide both real and reactive power to meet power system needs with appropriate control algorithms. This paper presents the control algorithm design for a three-phase single-stage grid-connected PV inverter to achieve either maximum power point tracking (MPPT) or a certain amount of real power injection, as well as the voltage/var control. The switching between MPPT control mode and a certain amount of real power control mode is automatic and seamless. Without the DC-to-DC booster stage, PV DC voltage stability is an important issue in the control design especially when the PV inverter is operating at maximum power point (MPP) with voltage/var control. The PV DC voltage collapse phenomenon and its reason are discussed. The method based on dynamic correction of the PV inverter output is proposed to ensure PV DC voltage stability. Simulation results of the single-stage PV system during system disturbances and fast solar irradiation changes confirm that the proposed control algorithm for single-stage PV inverters can provide appropriate real and reactive power services and ensure PV DC voltage stability during dynamic system operation and atmospheric conditions.

  8. Development of Modeling Methods and Tools for Predicting Coupled Reactive Transport Processes in Porous Media at Multiple Scales

    SciTech Connect (OSTI)

    Clement, T Prabhakar; Barnett, Mark O; Zheng, Chunmiao; Jones, Norman L

    2010-05-05

    DE-FG02-06ER64213: Development of Modeling Methods and Tools for Predicting Coupled Reactive Transport Processes in Porous Media at Multiple Scales Investigators: T. Prabhakar Clement (PD/PI) and Mark O. Barnett (Auburn), Chunmiao Zheng (Univ. of Alabama), and Norman L. Jones (BYU). The objective of this project was to develop scalable modeling approaches for predicting the reactive transport of metal contaminants. We studied two contaminants, a radioactive cation [U(VI)] and a metal(loid) oxyanion system [As(III/V)], and investigated their interactions with two types of subsurface materials, iron and manganese oxyhydroxides. We also developed modeling methods for describing the experimental results. Overall, the project supported 25 researchers at three universities. Produced 15 journal articles, 3 book chapters, 6 PhD dissertations and 6 MS theses. Three key journal articles are: 1) Jeppu et al., A scalable surface complexation modeling framework for predicting arsenate adsorption on goethite-coated sands, Environ. Eng. Sci., 27(2): 147-158, 2010. 2) Loganathan et al., Scaling of adsorption reactions: U(VI) experiments and modeling, Applied Geochemistry, 24 (11), 2051-2060, 2009. 3) Phillippi, et al., Theoretical solid/solution ratio effects on adsorption and transport: uranium (VI) and carbonate, Soil Sci. Soci. of America, 71:329-335, 2007

  9. Structure and reactivity of chemisorbed species and reaction intermediates: Progress report, December 1, 1985-November 30, 1986

    SciTech Connect (OSTI)

    Madey, T.E.

    1986-07-01

    The areas of work supported under this contract by DOE during the period 12/1/85-11/30/86 have a common theme: the structure and reactivity of chemisorbed species and reaction intermediates of importance to catalysis. A variety of tools have been used to study the structure and chemistry of surface species, and to develop models and concepts of broad utility in chemisorption and catalysis. Fourteen papers have appeared, are in press, or in preparation in FY86. Results of the research conducted or completed in the last year are summarized in this report. The results are presented in three sections: surface molecular structure and reactivity as studied using electron stimulated desoprtion ion angular distribution (ESDIAD) and high resolution electron energy loss spectroscopy (HREELS); neutron inelastic scattering studies of adsorption and reaction on metal catalysts and zeolite catalysts; reaction kinetics at high pressures over single crystal metal catalysts: mechanisms of catalyst poisoning. A listing of publications during the past year is included.

  10. Evaporite Caprock Integrity. An experimental study of reactive mineralogy and pore-scale heterogeneity during brine-CO2 exposure

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Smith, Megan M.; Sholokhova, Yelena; Hao, Yue; Carroll, Susan A.

    2012-07-25

    Characterization and geochemical data are presented from a core-flooding experiment on a sample from the Three Fingers evaporite unit forming the lower extent of caprock at the Weyburn-Midale reservoir, Canada. This low-permeability sample was characterized in detail using X-ray computed microtomography before and after exposure to CO 2-acidified brine, allowing mineral phase and voidspace distributions to be quantified in three dimensions. Solution chemistry indicated that CO 2-acidified brine preferentially dissolved dolomite until saturation was attained, while anhydrite remained unreactive. Dolomite dissolution contributed to increases in bulk permeability through the formation of a localized channel, guided by microfractures as well asmore » porosity and reactive phase distributions aligned with depositional bedding. An indirect effect of carbonate mineral reactivity with CO 2-acidified solution is voidspace generation through physical transport of anhydrite freed from the rock matrix following dissolution of dolomite. The development of high permeability fast pathways in this experiment highlights the role of carbonate content and potential fracture orientations in evaporite caprock formations considered for both geologic carbon sequestration and CO 2-enhanced oil recovery operations.« less

  11. Gas-Phase Reactions of Doubly Charged Lanthanide Cations with Alkanes and Alkenes. Trends in Metal(2+) Reactivity

    SciTech Connect (OSTI)

    Gibson, John K.; Marcalo, Joaquim; Santos, Marta; Pires de Matos, Antonio; Haire, Richard G.

    2008-12-08

    The gas-phase reactivity of doubly-charged lanthanide cations, Ln2+ (Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu), with alkanes (methane, ethane, propane, n-butane) and alkenes (ethene, propene, 1-butene) was studied by Fourier transform ion cyclotron resonance mass spectrometry. The reaction products consisted of different combinations of doubly-charged organometallic ions?adducts or species formed via metal-ion-induced hydrogen, dihydrogen, alkyl, or alkane eliminations from the hydrocarbons?and singly-charged ions that resulted from electron, hydride, or methide transfers from the hydrocarbons to the metal ions. The only lanthanide cations capable of activating the hydrocarbons to form doubly-charged organometallic ions were La2+, Ce2+, Gd2+, and Tb2+, which have ground-state or low-lying d1 electronic configurations. Lu2+, with an accessible d1 electronic configuration but a rather high electron affinity, reacted only through transfer channels. The remaining Ln2+ reacted via transfer channels or adduct formation. The different accessibilities of d1 electronic configurations and the range of electron affinities of the Ln2+ cations allowed for a detailed analysis of the trends for metal(2+) reactivity and the conditions for occurrence of bond activation, adduct formation, and electron, hydride, and methide transfers.

  12. Program for certification of waste from contained firing facility: Establishment of waste as non-reactive and discussion of potential waste generation problems

    SciTech Connect (OSTI)

    Green, L.; Garza, R.; Maienschein, J.; Pruneda, C.

    1997-09-30

    Debris from explosives testing in a shot tank that contains 4 weight percent or less of explosive is shown to be non-reactive under the specified testing protocol in the Code of Federal Regulations. This debris can then be regarded as a non-hazardous waste on the basis of reactivity, when collected and packaged in a specified manner. If it is contaminated with radioactive components (e.g. depleted uranium), it can therefore be disposed of as radioactive waste or mixed waste, as appropriate (note that debris may contain other materials that render it hazardous, such as beryllium). We also discuss potential waste generation issues in contained firing operations that are applicable to the planned new Contained Firing Facility (CFF). The goal of this program is to develop and document conditions under which shot debris from the planned Contained Firing Facility (CFF) can be handled, shipped, and accepted for waste disposal as non-reactive radioactive or mixed waste. This report fulfills the following requirements as established at the outset of the program: 1. Establish through testing the maximum level of explosive that can be in a waste and still have it certified as non-reactive. 2. Develop the procedure to confirm the acceptability of radioactive-contaminated debris as non-reactive waste at radioactive waste disposal sites. 3. Outline potential disposal protocols for different CFF scenarios (e.g. misfires with scattered explosive).

  13. Structure and solid-state reactivity of Sc, Y, and lanthanide complexes of propiolic and tetrolic acid. [gamma radiation

    SciTech Connect (OSTI)

    Brodkin, J.S.

    1990-01-01

    The structure/reactivity relationships for several metal complexes of propynoic and 2-butynoic acid (propiolic and tetrolic acids, referred to as prop and tetr) were studied. Single-crystal X-ray structure determinations were carried out for Sc(prop){sub 3}, Lat(tetr){sub 3}{center dot}2H{sub 2}O, and two pseudo-polymorphs of La propiolate, La(prop){sub 3}{center dot}3H{sub 2}O and La(prop){sub 3}{center dot}3CH{sub 3}OH. The structures were analyzed for the presence of short (< 4.2 {angstrom}) contacts between {alpha} and {beta}{prime} carbon atoms of neighboring acetylenic functional groups. The existence of a continuous series of such contacts in the structure indicates that the compound has potential to undergo a 1,2-addition reaction leading to the formation of a polymeric product. All of the compounds studied were found to be potentially reactive. The propiolate and tetrolate complexes react in the solid state upon exposure to {gamma}-radiation. The radiation-induced reaction products of both La propiolate derivatives were shown by NMR spectral analysis to be branched polymers. The product resulting from the {gamma}-irradiation of Sc(prop){sub 3} was shown to be polymeric also, however, in this case, not branched. When La(tetr){sub 3}{center dot}2H{sub 2}O was exposed to {gamma}-radiation, the resultant product was not polymeric. The relative orientation of the reactive groups was believed to be a factor in determining whether or not branched polymers would be produced. Thermal analysis of the propiolate complexes indicated that solid state polymerization of these compounds can also occur by thermal induction. However, La(tetr){sub 3}{center dot}2H{sub 2}O is more likely to undergo decomposition than solid-state polymerization when heated. This result is probably associated with the presence of a terminal methyl group on the triple bond.

  14. Radiocarbon as a Reactive Tracer for Tracking Permanent CO2 Storage in Basaltic Rocks

    SciTech Connect (OSTI)

    Matter, Juerg; Stute, Martin; Schlosser, Peter; Broecker, Wallace

    2015-09-30

    In view of concerns about the long-term integrity and containment of CO2 storage in geologic reservoirs, many efforts have been made to improve the monitoring, verification and accounting methods for geologically stored CO2. Our project aimed to demonstrate that carbon-14 (14C) could be used as a reactive tracer to monitor geochemical reactions and evaluate the extent of mineral trapping of CO2 in basaltic rocks. The capacity of a storage reservoir for mineral trapping of CO2 is largely a function of host rock composition. Mineral carbonation involves combining CO2 with divalent cations including Ca2+, Mg2+ and Fe2+. The most abundant geological sources for these cations are basaltic rocks. Based on initial storage capacity estimates, we know that basalts have the necessary capacity to store million to billion tons of CO2 via in situ mineral carbonation. However, little is known about CO2-fluid-rock reactions occurring in a basaltic storage reservoir during and post-CO2 injection. None of the common monitoring and verification techniques have been able to provide a surveying tool for mineral trapping. The most direct method for quantitative monitoring and accounting involves the tagging of the injected CO2 with 14C because 14C is not present in deep geologic reservoirs prior to injection. Accordingly, we conducted two CO2 injection tests at the CarbFix pilot injection site in Iceland to study the feasibility of 14C as a reactive tracer for monitoring CO2-fluid-rock reactions and CO2 mineralization. Our newly developed monitoring techniques, using 14C as a reactive tracer, have been successfully demonstrated. For the first time, permanent and safe disposal of CO2 as environmentally benign carbonate minerals in basaltic rocks could be shown. Over 95% of the injected CO2 at the CarbFix pilot injection site was mineralized to carbonate minerals in less than two years after injection. Our monitoring results confirm that CO2 mineralization in basaltic rocks is far faster than previously postulated.

  15. Quantitative assessment of alkali-reactive aggregate mineral content through XRD using polished sections as a supplementary tool to RILEM AAR-1 (petrographic method)

    SciTech Connect (OSTI)

    Castro, Nelia; Sorensen, Bjorn E.; Broekmans, Maarten A.T.M.

    2012-11-15

    The mineral content of 5 aggregate samples from 4 different countries, including reactive and non-reactive aggregate types, was assessed quantitatively by X-ray diffraction (XRD) using polished sections. Additionally, electron probe microanalyzer (EPMA) mapping and cathodoluminescence (CL) were used to characterize the opal-CT identified in one of the aggregate samples. Critical review of results from polished sections against traditionally powdered specimen has demonstrated that for fine-grained rocks without preferred orientation the assessment of mineral content by XRD using polished sections may represent an advantage over traditional powder specimens. Comparison of data on mineral content and silica speciation with expansion data from PARTNER project confirmed that the presence of opal-CT plays an important role in the reactivity of one of the studied aggregates. Used as a complementary tool to RILEM AAR-1, the methodology suggested in this paper has the potential to improve the strength of the petrographic method.

  16. Molecular Control of the Nanoscale: Effect of PhosphineChalcogenide Reactivity on CdSCdSe Nanocrystal Composition and Morphology

    SciTech Connect (OSTI)

    Ruberu, T. Purnima A.; Albright, Haley R.; Callis, Brandon; Ward, Brittney; Cisneros, Joana; Fan, Hua-Jun; Vela, Javier

    2012-04-22

    We demonstrate molecular control of nanoscale composition, alloying, and morphology (aspect ratio) in CdSCdSe nanocrystal dots and rods by modulating the chemical reactivity of phosphinechalcogenide precursors. Specific molecular precursors studied were sulfides and selenides of triphenylphosphite (TPP), diphenylpropylphosphine (DPP), tributylphosphine (TBP), trioctylphosphine (TOP), and hexaethylphosphorustriamide (HPT). Computational (DFT), NMR (31P and 77Se), and high-temperature crossover studies unambiguously confirm a chemical bonding interaction between phosphorus and chalcogen atoms in all precursors. Phosphinechalcogenide precursor reactivity increases in the order: TPPE < DPPE < TBPE < TOPE < HPTE (E = S, Se). For a given phosphine, the selenide is always more reactive than the sulfide. CdS1xSex quantum dots were synthesized via single injection of a R3PSR3PSe mixture to cadmium oleate at 250 C. X-ray diffraction (XRD), transmission electron microscopy (TEM), and UV/Vis and PL optical spectroscopy reveal that relative R3PS and R3PSe reactivity dictates CdS1xSex dot chalcogen content and the extent of radial alloying (alloys vs core/shells). CdS, CdSe, and CdS1xSex quantum rods were synthesized by injection of a single R3PE (E = S or Se) precursor or a R3PSR3PSe mixture to cadmiumphosphonate at 320 or 250 C. XRD and TEM reveal that the length-to-diameter aspect ratio of CdS and CdSe nanorods is inversely proportional to R3PE precursor reactivity. Purposely matching or mismatching R3PSR3PSe precursor reactivity leads to CdS1xSex nanorods without or with axial composition gradients, respectively. We expect these observations will lead to scalable and highly predictable bottom-up programmed syntheses of finely heterostructured nanomaterials with well-defined architectures and properties that are tailored for precise applications.

  17. Boron-carbide-aluminum and boron-carbide-reactive metal cermets. [B/sub 4/C-Al

    DOE Patents [OSTI]

    Halverson, D.C.; Pyzik, A.J.; Aksay, I.A.

    1985-05-06

    Hard, tough, lighweight boron-carbide-reactive metal composites, particularly boron-carbide-aluminum composites, are produced. These composites have compositions with a plurality of phases. A method is provided, including the steps of wetting and reacting the starting materials, by which the microstructures in the resulting composites can be controllably selected. Starting compositions, reaction temperatures, reaction times, and reaction atmospheres are parameters for controlling the process and resulting compositions. The ceramic phases are homogeneously distributed in the metal phases and adhesive forces at ceramic-metal interfaces are maximized. An initial consolidated step is used to achieve fully dense composites. Microstructures of boron-carbide-aluminum cermets have been produced with modules of rupture exceeding 110 ksi and fracture toughness exceeding 12 ksi..sqrt..in. These composites and methods can be used to form a variety of structural elements.

  18. Final Project Report: Release of aged contaminants from weathered sediments: Effects of sorbate speciation on scaling of reactive transport

    SciTech Connect (OSTI)

    Jon Chorover, University of Arizona; Peggy O'????Day, University of California, Merced; Karl Mueller, Penn State University; Wooyong Um, Pacific Northwest National Laboratory; Carl Steefel, Lawrence Berkeley National Laboratory

    2012-10-01

    Hanford sediments impacted by hyperalkaline high level radioactive waste have undergone incongruent silicate mineral weathering concurrent with contaminant uptake. In this project, we studied the impact of background pore water (BPW) on strontium, cesium and iodine desorption and transport in Hanford sediments that were experimentally weathered by contact with simulated hyperalkaline tank waste leachate (STWL) solutions. Using those lab-weathered Hanford sediments (HS) and model precipitates formed during nucleation from homogeneous STWL solutions (HN), we (i) provided detailed characterization of reaction products over a matrix of field-relevant gradients in contaminant concentration, PCO2, and reaction time; (ii) improved molecular-scale understanding of how sorbate speciation controls contaminant desorption from weathered sediments upon removal of caustic sources; and (iii) developed a mechanistic, predictive model of meso- to field-scale contaminant reactive transport under these conditions.

  19. Development of EEM based siliconwater and silicawater wall potentials for non-reactive molecular dynamics simulations

    SciTech Connect (OSTI)

    Kim, Junghan; Iype, Eldhose; Frijns, Arjan J.H.; Nedea, Silvia V.; Steenhoven, Anton A. van

    2014-07-01

    Molecular dynamics simulations of heat transfer in gases are computationally expensive when the wall molecules are explicitly modeled. To save computational time, an implicit boundary function is often used. Steele's potential has been used in studies of fluidsolid interface for a long time. In this work, the conceptual idea of Steele's potential was extended in order to simulate watersilicon and watersilica interfaces. A new wall potential model is developed by using the electronegativity-equalization method (EEM), a ReaxFF empirical force field and a non-reactive molecular dynamics package PumMa. Contact angle simulations were performed in order to validate the wall potential model. Contact angle simulations with the resulting tabulated wall potentials gave a siliconwater contact angle of 129, a quartzwater contact angle of 0, and a cristobalitewater contact angle of 40, which are in reasonable agreement with experimental values.

  20. Reactive transport modeling of stable carbon isotope fractionation in a multi-phase multi-component system during carbon sequestration

    SciTech Connect (OSTI)

    Zhang, Shuo [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); DePaolo, Donald J. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Zheng, Liange [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Mayer, Bernhard [Univ. of Calgary (Canada). Dept. of Geosciences

    2014-12-31

    Carbon stable isotopes can be used in characterization and monitoring of CO2 sequestration sites to track the migration of the CO2 plume and identify leakage sources, and to evaluate the chemical reactions that take place in the CO2-water-rock system. However, there are few tools available to incorporate stable isotope information into flow and transport codes used for CO2 sequestration problems. We present a numerical tool for modeling the transport of stable carbon isotopes in multiphase reactive systems relevant to geologic carbon sequestration. The code is an extension of the reactive transport code TOUGHREACT. The transport module of TOUGHREACT was modified to include separate isotopic species of CO2 gas and dissolved inorganic carbon (CO2, CO32-, HCO3-,). Any process of transport or reaction influencing a given carbon species also influences its isotopic ratio. Isotopic fractionation is thus fully integrated within the dynamic system. The chemical module and database have been expanded to include isotopic exchange and fractionation between the carbon species in both gas and aqueous phases. The performance of the code is verified by modeling ideal systems and comparing with theoretical results. Efforts are also made to fit field data from the Pembina CO2 injection project in Canada. We show that the exchange of carbon isotopes between dissolved and gaseous carbon species combined with fluid flow and transport, produce isotopic effects that are significantly different from simple two-component mixing. These effects are important for understanding the isotopic variations observed in field demonstrations.

  1. Reactive transport modeling of stable carbon isotope fractionation in a multi-phase multi-component system during carbon sequestration

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhang, Shuo; DePaolo, Donald J.; Zheng, Liange; Mayer, Bernhard

    2014-12-31

    Carbon stable isotopes can be used in characterization and monitoring of CO2 sequestration sites to track the migration of the CO2 plume and identify leakage sources, and to evaluate the chemical reactions that take place in the CO2-water-rock system. However, there are few tools available to incorporate stable isotope information into flow and transport codes used for CO2 sequestration problems. We present a numerical tool for modeling the transport of stable carbon isotopes in multiphase reactive systems relevant to geologic carbon sequestration. The code is an extension of the reactive transport code TOUGHREACT. The transport module of TOUGHREACT was modifiedmore » to include separate isotopic species of CO2 gas and dissolved inorganic carbon (CO2, CO32-, HCO3-,…). Any process of transport or reaction influencing a given carbon species also influences its isotopic ratio. Isotopic fractionation is thus fully integrated within the dynamic system. The chemical module and database have been expanded to include isotopic exchange and fractionation between the carbon species in both gas and aqueous phases. The performance of the code is verified by modeling ideal systems and comparing with theoretical results. Efforts are also made to fit field data from the Pembina CO2 injection project in Canada. We show that the exchange of carbon isotopes between dissolved and gaseous carbon species combined with fluid flow and transport, produce isotopic effects that are significantly different from simple two-component mixing. These effects are important for understanding the isotopic variations observed in field demonstrations.« less

  2. November 18 PSERC Webinar: Quantifying and Mitigating the Impacts of PV in Distribution Systems

    Broader source: Energy.gov [DOE]

    The DOE-funded Power Systems Engineering Research Center (PSERC) is offering a free public webinar presenting a simulation-based investigation of PV impacts on distribution systems and discussing a new approach for volt-VAR optimization with reactive power capabilities of PV inverters.

  3. Evolution of Structure-Reactivity Correlations for the Hydrogen Abstraction Reaction by Hydroxyl Radical and Comparison with that by Chlorine Atom

    SciTech Connect (OSTI)

    Poutsma, Marvin L

    2013-01-01

    A structure-reactivity correlation for the reaction (HO + HCR3 HOH + CR3 ) has been formulated: log k298(per H) = 0.000630 rH2 0.151 rH 1.056 F 1.053 R 21.26 (r2 = 0.885; n = 70; mean unsigned deviation = 0.29 log units), where rH is the reaction enthalpy and F and R represent the dissection of Hammett s para constant into its field/inductive and resonance effects, and compared for the analogous case for Cl (ref 1). Although more exothermic, the dependence of HO on rH is somewhat greater than Cl . However the dependence on F and R is much less, suggestive of less charge separation in the transition state for the less electronegative HO . The range of k(OH) is significantly less than that of Cl , i.e., it is less dependent on substrate structure. Yet a cross-over exists such that k(Cl) > k(HO) predominates for more reactive cases whereas k(Cl) < k(OH) characterizes the less reactive. The Arrhenius parameters reveal that this cross-over results from a change in {E(Cl) E(OH)} from negative to positive. In contrast, whereas the A factors for both increase significantly as reactivity increases, {A(Cl) / A(OH)} always exceeds unity.

  4. Expression of Autoactivated Stromelysin-1 in Mammary Glands of Transgenic Mice Leads to a Reactive Stroma During Early Development

    SciTech Connect (OSTI)

    Thomasset, N.; Lochter, A.; Sympson, C.J.; Lund, L.R.; Williams, D.R.; Behrendtsen, O.; Werb, Z.; Bissell, M.J.

    1998-04-24

    Extracellular matrix and extracellular matrix-degrading matrix metalloproteinases play a key role in interactions between the epithelium and the mesenchyme during mammary gland development and disease. In patients with breast cancer, the mammary mesenchyme undergoes a stromal reaction, the etiology of which is unknown. We previously showed that targeting of an autoactivating mutant of the matrix metalloproteinase stromelysin-1 to mammary epithelia of transgenic mice resulted in reduced mammary function during pregnancy and development of preneoplastic and neoplastic lesions. Here we examine the cascade of alterations before breast tumor formation in the mammary gland stroma once the expression of the stromelysin-1 transgene commences. Beginning in postpubertal virgin animals, low levels of transgene expression in mammary epithelia led to increased expression of endogenous stromelysin-1 in stromal fibroblasts and up-regulation of other matrix metalloproteinases, without basement membrane disruption. These changes were accompanied by the progressive development of a compensatory reactive stroma, characterized by increased collagen content and vascularization in glands from virgin mice. This remodeling of the gland affected epithelial-mesenchymal communication as indicated by inappropriate expression of tenascin-C starting by day 6 of pregnancy. This, together with increased transgene expression, led to basement membrane disruption starting by day 15 of pregnancy. We propose that the highly reactive stroma provides a prelude to breast epithelial tumors observed in these animals. Epithelial development depends on an exquisite series of inductive and instructive interactions between the differentiating epithelium and the mesenchymal (stromal) compartment. The epithelium, which consists of luminal and myoepithelial cells, is separated from the stroma by a basement membrane (BM), which plays a central role in mammary gland homeostasis and gene expression. In vivo, stromal cells produce fibronectin, collagens, proteoglycans, and some components of the BM, as well as a number of proteinases that can effectively degrade BM constituents. Stromal and epithelial cells of the mammary gland interact to regulate BM synthesis and degradation and, thus, mammary function. Matrix metalloproteinases (MMPs) are extracellular matrix (ECM)-degrading enzymes involved in mammary gland morphogenesis and involution. During late pregnancy and lactation, when the gland becomes fully functional, the expression of MMPs is low however, during involution, when the gland loses function and is remodeled, synthesis of ECM-degrading proteinases increases dramatically.11 Disturbance of the balance between MMPs and MMP inhibitors leads to either unscheduled involution or prolonged lactation. Mammary glands of virgin mice expressing an autoactivating stromelysin-1 (SL-1) transgene display supernumerary branches and precocious alveolar development, accompanied by the synthesis of {beta}-casein at levels found normally only during early pregnancy. During late pregnancy, increased expression of the SL-1 transgene leads to a reduction in expression of pregnancy-specific genes. Later in life, some SL-1 transgenic mice develop hyperplastic, dysplastic, and ductal carcinoma in situ-like lesions, as well as malignant tumors. Little is known about the sequence of changes that occurs before formation of an overt reactive stroma in breast cancer. In the present study, we address the question of whether and how the stromal compartment is altered as a consequence of inappropriate SL-1 transgene expression in the epithelium.

  5. Towards a specific reaction parameter density functional for reactive scattering of H{sub 2} from Pd(111)

    SciTech Connect (OSTI)

    Boereboom, J. M.; Wijzenbroek, M.; Somers, M. F.; Kroes, G. J.

    2013-12-28

    Recently, an implementation of the specific reaction parameter (SRP) approach to density functional theory (DFT) was used to study several reactive scattering experiments of H{sub 2} on Cu(111). It was possible to obtain chemical accuracy (1 kcal/mol ? 4.2 kJ/mol), and therefore, accurately model this paradigmatic example of activated H{sub 2} dissociation on a metal surface. In this work, the SRP-DFT methodology is applied to the dissociation of hydrogen on a Pd(111) surface, in order to test whether the SRP-DFT approach is also applicable to non-activated H{sub 2}-metal systems. In the calculations, the BornOppenheimer static surface approximations are used. A comparison to molecular beam sticking experiments, performed at incidence energies ?125 meV, on H{sub 2} + Pd(111) suggested the PBE-vdW [where the Perdew, Burke, and Ernzerhof (PBE) correlation is replaced by van der Waals correlation] functional as a candidate SRP density functional describing the reactive scattering of H{sub 2} on Pd(111). Unfortunately, quantum dynamics calculations are not able to reproduce the molecular beam sticking results for incidence energies <125 meV. From a comparison to initial state-resolved (degeneracy averaged) sticking probabilities it seems clear that for H{sub 2} + Pd(111) dynamic trapping and steering effects are important, and that these effects are not yet well modeled with the potential energy surfaces considered here. Applying the SRP-DFT method to systems where H{sub 2} dissociation is non-activated remains difficult. It is suggested that a density functional that yields a broader barrier distribution and has more non-activated pathways than PBE-vdW (i.e., non-activated dissociation at some sites but similarly high barriers at the high energy end of the spectrum) should allow a more accurate description of the available experiments. Finally, it is suggested that new and better characterized molecular beam sticking experiments be done on H{sub 2} + Pd(111), to facilitate the development of a more accurate theoretical description of this system.

  6. Reactive oxygen species on bone mineral density and mechanics in Cu,Zn superoxide dismutase (Sod1) knockout mice

    SciTech Connect (OSTI)

    Smietana, Michael J.; Arruda, Ellen M.; Mechanical Engineering, University of Michigan, 2250 GG Brown, 2350 Hayward, Ann Arbor, MI 48109; Program in Macromolecular Science and Engineering, University of Michigan, 2250 GG Brown, 2350 Hayward, Ann Arbor, MI 48109 ; Faulkner, John A.; Brooks, Susan V.; Molecular and Integrative Physiology, University of Michigan, 2025 BSRB, 109 Zina Pitcher Place, Ann Arbor, MI 48109-2200 ; Larkin, Lisa M.

    2010-12-03

    Research highlights: {yields} Reactive oxygen species (ROS) are considered to be a factor in the onset of a number of age-associated conditions, including loss of BMD. {yields} Cu,Zn-superoxide dismutase (Sod1) deficient mice have increased ROS, reduced bone mineral density, decreased bending stiffness, and decreased strength compared to WT controls. {yields} Increased ROS caused by the deficiency of Sod1, may be responsible for the changes in BMD and bone mechanics and therefore represent an appropriate model for studying mechanisms of age-associated bone loss. -- Abstract: Reactive oxygen species (ROS) play a role in a number of degenerative conditions including osteoporosis. Mice deficient in Cu,Zn-superoxide dismutase (Sod1) (Sod1{sup -/-} mice) have elevated oxidative stress and decreased muscle mass and strength compared to wild-type mice (WT) and appear to have an accelerated muscular aging phenotype. Thus, Sod1{sup -/-} mice may be a good model for evaluating the effects of free radical generation on diseases associated with aging. In this experiment, we tested the hypothesis that the structural integrity of bone as measured by bending stiffness (EI; N/mm{sup 2}) and strength (MPa) is diminished in Sod1{sup -/-} compared to WT mice. Femurs were obtained from male and female WT and Sod1{sup -/-} mice at 8 months of age and three-point bending tests were used to determine bending stiffness and strength. Bones were also analyzed for bone mineral density (BMD; mg/cc) using micro-computed tomography. Femurs were approximately equal in length across all groups, and there were no significant differences in BMD or EI with respect to gender in either genotype. Although male and female mice demonstrated similar properties within each genotype, Sod1{sup -/-} mice exhibited lower BMD and EI of femurs from both males and females compared with gender matched WT mice. Strength of femurs was also lower in Sod1{sup -/-} mice compared to WT as well as between genders. These data indicate that increased oxidative stress, due to the deficiency of Sod1 is associated with decreased bone stiffness and strength and Sod1{sup -/-} mice may represent an appropriate model for studying disease processes in aging bone.

  7. A mutation in the mitochondrial protein UQCRB promotes angiogenesis through the generation of mitochondrial reactive oxygen species

    SciTech Connect (OSTI)

    Chang, Junghwa; Jung, Hye Jin; Jeong, Seung Hun; Kim, Hyoung Kyu; Han, Jin; Kwon, Ho Jeong

    2014-12-12

    Highlights: • We constructed mitochondrial protein UQCRB mutant stable cell lines on the basis of a human case report. • These mutant cell lines exhibit pro-angiogenic activity with enhanced VEGF expression. • Proliferation of mutant cell lines was regulated by UQCRB inhibitors. • UQCRB may have a functional role in angiogenesis. - Abstract: Ubiquinol-cytochrome c reductase binding protein (UQCRB) is one of the subunits of mitochondrial complex III and is a target protein of the natural anti-angiogenic small molecule terpestacin. Previously, the biological role of UQCRB was thought to be limited to the maintenance of complex III. However, the identification and validation of UQCRB as a target protein of terpestacin enabled the role of UQCRB in oxygen sensing and angiogenesis to be elucidated. To explore the biological role of this protein further, UQCRB mutant stable cell lines were generated on the basis of a human case report. We demonstrated that these cell lines exhibited glycolytic and pro-angiogenic activities via mitochondrial reactive oxygen species (mROS)-mediated HIF1 signal transduction. Furthermore, a morphological abnormality in mitochondria was detected in UQCRB mutant stable cell lines. In addition, the proliferative effect of the UQCRB mutants was significantly regulated by the UQCRB inhibitors terpestacin and A1938. Collectively, these results provide a molecular basis for UQCRB-related biological processes and reveal potential key roles of UQCRB in angiogenesis and mitochondria-mediated metabolic disorders.

  8. Reactivity transients during a blowdown in a MSIV (Main Steam Isolation Valves) closure ATWS (Anticipated Transients Without Scram)

    SciTech Connect (OSTI)

    Cheng, H.S.; Diamond, D.J.

    1988-01-01

    The objectives of this work are to study the consequences of the reactivity transients during a blowdown in an ATWS event with closure of the Main Steam Isolation Valves (MSIV), and to evaluate the effect of the LPCI (Low Pressure Coolant Injection) system and the sensitivity of plant response to the feedback coefficients. The present work was performed with the BNL Plant Analyzer (BPA). The BPA is a on-line, interactive BWR system code which models the non-homogeneous, non-equilibrium two-phase flow with a drift flux mixture model, the reactor kinetics with a point kinetic model, the thermal conduction with an integral method, and the control and plant protection systems with modern control theory. It also models the balance of plant (BOP) as well as the Mark I containment of a BWR/4. Thus, the BPA is a comprehensive engineering plant analyzer transients as well as accidents (e.g., ATWS and Small Break Loss of Coolant Accidents).

  9. Reactivity Screening of Anatase TiO2 Nanotube Arrays and Anatase Thin Films: A Surface Chemistry Point of View

    SciTech Connect (OSTI)

    Funk, S.; Hokkanen, B.; Nurkic, T.; Goering, J.; Kadossov, E.; Burghaus, Uwe; Ghicov, A.; Schmuki, P.; Yu, Zhongqing; Thevuthasan, Suntharampillai; Saraf, Laxmikant V.

    2008-09-19

    As a reactivity screening we collected thermal desorption spectroscopy (TDS) data of iso-butane, O2, CO2, and CO adsorbed on ordered TiO2 nanotube (TiNTs) arrays. As a reference system iso-butane adsorption on an anatase TiO2 thin film has been considered as well. The as-grown TiNTs are vertically aligned and amorphous. Polycrystalline (poly.) anatase or poly. anatase/rutile mixed nanotubes are formed by annealing confirmed by x-ray diffraction (XRD) and scanning electron microscopy (SEM). The anatase thin film was grown on SrTiO3(001) and characterized by XRD and atomic force microscopy (AFM). Surprisingly, oxygen distinctly interacts with the TiNTs whereas this process is not observed on fully oxidized single crystal rutile TiO2(110). Desorption temperatures of 110-150 K and 100-120 K were observed for CO2 and CO, respectively, on the TiNTs. Variations in the binding energies of the alkanes on TiNTs and anatase thin films also were present, i.e., a structure-activity relationship (SAR) is evident.

  10. Nanofabrication of sharp diamond tips by e-beam lithography and inductively coupled plasma reactive ion etching.

    SciTech Connect (OSTI)

    Moldovan, N.; Divan, R.; Zeng, H.; Carlisle, J. A.; Advanced Diamond Tech.

    2009-12-07

    Ultrasharp diamond tips make excellent atomic force microscopy probes, field emitters, and abrasive articles due to diamond's outstanding physical properties, i.e., hardness, low friction coefficient, low work function, and toughness. Sharp diamond tips are currently fabricated as individual tips or arrays by three principal methods: (1) focused ion beam milling and gluing onto a cantilever of individual diamond tips, (2) coating silicon tips with diamond films, or (3) molding diamond into grooves etched in a sacrificial substrate, bonding the sacrificial substrate to another substrate or electrodepositing of a handling chip, followed by dissolution of the sacrificial substrate. The first method is tedious and serial in nature but does produce very sharp tips, the second method results in tips whose radius is limited by the thickness of the diamond coating, while the third method involves a costly bonding and release process and difficulties in thoroughly filling the high aspect ratio apex of molding grooves with diamond at the nanoscale. To overcome the difficulties with these existing methods, this article reports on the feasibility of the fabrication of sharp diamond tips by direct etching of ultrananocrystalline diamond (UNCD{reg_sign}) as a starting and structural material. The UNCD is reactive ion etched using a cap-precursor-mask scheme. An optimized etching recipe demonstrates the formation of ultrasharp diamond tips ({approx} 10 nm tip radius) with etch rates of 650 nm/min.

  11. Building Conceptual Models of Field-Scale Uranium Reactive Transport in a Dynamic Vadose Zone-Aquifer-River System

    SciTech Connect (OSTI)

    Yabusaki, Steven B.; Fang, Yilin; Waichler, Scott R.

    2008-12-04

    Subsurface simulation is being used to build, test, and couple conceptual process models to better understand controls on a 0.4 km by 1.0 km uranium plume that has persisted above the drinking water standard in the groundwater of the Hanford 300 Area over the last 15 years. At this site, uranium-contaminated sediments in the vadose zone and aquifer are subject to significant variations in water levels and velocities driven by the diurnal, weekly, seasonal, and episodic Columbia River stage dynamics. Groundwater flow reversals typically occur twice a day with significant exchange of river water and groundwater in the near-river aquifer. Mixing of the dilute solution chemistry of the river with the groundwater complicates the uranium sorption behavior as the mobility of U(VI) has been shown experimentally to be a function of pH, carbonate, calcium, and uranium. Furthermore, uranium mass transfer between solid and aqueous phases has been observed to be rate-limited in the context of the high groundwater velocities resulting from the river stage fluctuations and the highly transmissive sediments (hydraulic conductivities ~1500 m/d). One- and two-dimensional vertical cross-sectional simulations of variably-saturated flow and reactive transport, based on laboratory-derived models of distributed rate mass transfer and equilibrium multicomponent surface complexation, are used to assess uranium transport at the dynamic vadose zone aquifer interface as well as changes to uranium mobility due to incursions of river water into the aquifer.

  12. Molecular-Level Insights into the Reactivity of Siloxane-Based Electrolytes at a Lithium-Metal Anode

    SciTech Connect (OSTI)

    Assary, Rajeev S.; Lu, Jun; Luo, Xiangyi; Zhang, Xiaoyi; Ren, Yang; Wu, Huiming; Albishri, Hassan M.; El-Hady, D. A.; Al-Bogami, A. S.; Curtiss, Larry A.; Amine, Khalil

    2014-07-21

    A molecular-level understanding of the reactions that occur at the lithium-metal anode/electrolyte interphase is essential to improve the performance of Li–O2 batteries. Experimental and computational techniques are applied to explore the reactivity of tri(ethylene glycol)-substituted trimethylsilane (1NM3), a siloxane-based ether electrolyte, at the lithium-metal anode. In situ/ex situ X-ray diffraction and Fourier-transform infrared spectroscopy studies provide evidence of the formation of lithium hydroxide and lithium carbonates at the anode upon gradual degradation of the metallic lithium anode and the solvent molecules in the presence of oxygen. Density functional calculations performed to obtain a mechanistic understanding of the reductive decomposition of 1NM3 indicate that the decomposition does not require any apparent barrier to produce lithium hydroxide and lithium carbonates when the reduced 1NM3 solvent molecules interact with the oxygen crossing over from the cathode. This study indicates that degradation may be more significant in the case of the 1NM3 solvent, compared to linear ethers such as tetraglyme or dioxalone, because of its relatively high electron affinity. Also, both protection of the lithium metal and prevention of oxygen crossover to the anode are essential for minimizing electrolyte and anode decomposition.

  13. Visible light-induced photocatalytic properties of WO{sub 3} films deposited by dc reactive magnetron sputtering

    SciTech Connect (OSTI)

    Imai, Masahiro; Kikuchi, Maiko; Oka, Nobuto; Shigesato, Yuzo

    2012-05-15

    The authors examined the photocatalytic activity of WO{sub 3} films (thickness 500-600 nm) deposited on a fused quartz substrate heated at 350-800 deg. C by dc reactive magnetron sputtering using a W metal target under the O{sub 2} gas pressure from 1.0 to 5.0 Pa. Films deposited at 800 deg. C under 5.0 Pa have excellent crystallinity of triclinic, P1(1) structure and a large surface area, as confirmed by x-ray diffraction, scanning electron microscopy, and atomic force microscopy. Exposure of acetaldehyde (CH{sub 3}CHO) adsorbed onto the film surface to ultraviolet, visible, or standard fluorescence light induces oxidative photocatalytic decomposition indicated by a decrease in CH{sub 3}CHO concentration and generation of CO{sub 2} gas. For all three types of irradiation, concentration ratio of decreased CH{sub 3}CHO to increased CO{sub 2} is about 1:1, suggesting the possible presence of intermediates. The sputter-deposited WO{sub 3} film can be a good candidate as a visible light-responsive photocatalyst.

  14. Hydrogen Reactivity on Highly-hydroxylated TiO2(110) Surfaces Prepared via Carboxylic Acid Adsorption and Photolysis

    SciTech Connect (OSTI)

    Du, Yingge; Petrik, Nikolay G.; Deskins, N. Aaron; Wang, Zhitao; Henderson, Michael A.; Kimmel, Gregory A.; Lyubinetsky, Igor

    2012-02-27

    Combined scanning tunneling microscopy, temperature-programmed desorption, photo stimulated desorption, and density functional theory studies have probed the formation and reactivity of highly-hydroxylated rutile TiO2(110) surfaces, which were prepared via a novel, photochemical route using trimethyl acetic acid (TMAA) dissociative adsorption and subsequent photolysis at 300 K. Deprotonation of TMAA molecules upon adsorption produces both surface bridging hydroxyls (OHb) and bidentate trimethyl acetate (TMA) species with a saturation coverage of near 0.5 monolayer (ML). Ultra-violet light irradiation selectively removes TMA species, producing a highly-hydroxylated surface with up to ~0.5 ML OHb coverage. At high coverages, the OHb species typically occupy second-nearest neighbor sites along the bridging oxygen row locally forming linear (21) structures of different lengths, although the surface is less ordered on a long scale. The annealing of the highly-hydroxylated surface leads to hydroxyl recombination and H2O desorption with ~100% yield, thus ruling out the diffusion of H into the bulk that has been suggested in the literature. In agreement with experimental data, theoretical results show that the recombinative H2O desorption is preferred over both H bulk diffusion and H2 desorption processes.

  15. Reactivity of Au nanoparticles supported over SiO2 and TiO2 studiedby ambient pressure photoelectron spectroscopy

    SciTech Connect (OSTI)

    Herranz, Tirma; Deng, Xingyi; Cabot, Andreu; Alivisatos, Paul; Liu, Zhi; Soler-Illia, Galo; Salmeron, Miquel

    2009-04-15

    The influence of the metal cluster size and the identity of the support on the reactivity of gold based catalysts have been studied in the CO oxidation reaction. To overcome the structural complexity of the supported catalysts, gold nanoparticles synthesized from colloidal chemistry with precisely controlled size have been used. Those particles were supported over SiO{sub 2} and TiO{sub 2} and their catalytic activity was measured in a flow reactor. The reaction rate was dependent on the particle size and the support, suggesting two reaction pathways in the CO oxidation reaction. In parallel, ambient pressure photoelectron spectroscopy (APPS) has been performed under reaction conditions using bidimensional model catalysts prepared upon supporting the Au nanoparticles over planar polycrystalline SiO{sub 2} and TiO{sub 2} thin films by means of the Langmuir-Blodgett (LB) technique to mimic the characteristic of the powder samples. In this way, the catalytically active surface was characterized under true reaction conditions, revealing that during CO oxidation gold remains in the metallic state.

  16. Constitutive NF-?B activation and tumor-growth promotion by Romo1-mediated reactive oxygen species production

    SciTech Connect (OSTI)

    Chung, Jin Sil; Lee, Sora; Yoo, Young Do

    2014-08-08

    Highlights: Romo1 expression is required for constitutive nuclear DNA-binding activity of NF-?B. Romo1 depletion suppresses tumor growth in vivo. Romo1 presents a potential therapeutic target for diseases. - Abstract: Deregulation of nuclear factor-?B (NF-?B) and related pathways contribute to tumor cell proliferation and invasion. Mechanisms for constitutive NF-?B activation are not fully explained; however, the underlying defects appear to generate and maintain pro-oxidative conditions. In hepatocellular carcinoma (HCC) tissues, up-regulation of reactive oxygen species modulator 1 (Romo1) correlates positively with tumor size. In the present study, we showed that Romo1 expression is required to maintain constitutive nuclear DNA-binding activity of NF-?B and transcriptional activity through constitutive I?B? phosphorylation. Overexpression of Romo1 promoted p65 nuclear translocation and DNA-binding activity. We also show that Romo1 depletion suppressed anchorage-independent colony formation by HCC cells and suppressed tumor growth in vivo. Based on these findings, Romo1 may be a principal regulatory factor in the maintenance of constitutive NF-?B activation in tumor cells. In the interest of anti-proliferative treatments for cancer, Romo1 may also present a productive target for drug development.

  17. Performance of Transuranic-Loaded Fully Ceramic Micro-Encapsulated Fuel in LWRs Final Report, Including Void Reactivity Evaluation

    SciTech Connect (OSTI)

    Michael A. Pope; R. Sonat Sen; Brian Boer; Abderrafi M. Ougouag; Gilles Youinou

    2011-09-01

    The current focus of the Deep Burn Project is on once-through burning of transuranics (TRU) in light-water reactors (LWRs). The fuel form is called Fully-Ceramic Micro-encapsulated (FCM) fuel, a concept that borrows the tri-isotropic (TRISO) fuel particle design from high-temperature reactor technology. In the Deep Burn LWR (DB-LWR) concept, these fuel particles are pressed into compacts using SiC matrix material and loaded into fuel pins for use in conventional LWRs. The TRU loading comes from the spent fuel of a conventional LWR after 5 years of cooling. Unit cell and assembly calculations have been performed using the DRAGON-4 code to assess the physics attributes of TRU-only FCM fuel in an LWR lattice. Depletion calculations assuming an infinite lattice condition were performed with calculations of various reactivity coefficients performed at each step. Unit cells and assemblies containing typical UO2 and mixed oxide (MOX) fuel were analyzed in the same way to provide a baseline against which to compare the TRU-only FCM fuel. Then, assembly calculations were performed evaluating the performance of heterogeneous arrangements of TRU-only FCM fuel pins along with UO2 pins.

  18. Phase stability, mechanical properties, hardness, and possible reactive routing of chromium triboride from first-principle investigations

    SciTech Connect (OSTI)

    Zhong, Ming-Min; Kuang, Xiao-Yu Wang, Zhen-Hua; Shao, Peng; Ding, Li-Ping; Huang, Xiao-Fen

    2013-12-21

    The first-principles calculations are employed to provide a fundamental understanding of the structural features and relative stability, mechanical and electronic properties, and possible reactive route for chromium triboride. The predicted new phase of CrB{sub 3} belongs to the rhombohedral phase with R-3m symmetry and it transforms into a hexagonal phase with P-6m2 symmetry at 64 GPa. The mechanical and thermodynamic stabilities of CrB{sub 3} are verified by the calculated elastic constants and formation enthalpies. Also, the full phonon dispersion calculations confirm the dynamic stability of predicted CrB{sub 3}. Considering the role of metallic contributions, the calculated hardness values from our semiempirical method for rhombohedral and hexagonal phases are 23.8 GPa and 22.1 GPa, respectively. In addition, the large shear moduli, Young's moduli, low Poisson's ratios, and small B/G ratios indicate that they are potential hard materials. Relative enthalpy calculations with respect to possible constituents are also investigated to assess the prospects for phase formation and an attempt at high-pressure synthesis is suggested to obtain chromium triboride.

  19. REACTIVE DESORPTION AND RADIATIVE ASSOCIATION AS POSSIBLE DRIVERS OF COMPLEX MOLECULE FORMATION IN THE COLD INTERSTELLAR MEDIUM

    SciTech Connect (OSTI)

    Vasyunin, A. I.; Herbst, Eric E-mail: eh2ef@virginia.edu

    2013-05-20

    The recent discovery of terrestrial-type organic species such as methyl formate and dimethyl ether in the cold interstellar gas has proved that the formation of organic matter in the Galaxy begins at a much earlier stage of star formation than was previously thought. This discovery represents a challenge for astrochemical modelers. The abundances of these molecules cannot be explained by the previously developed ''warm-up'' scenario, in which organic molecules are formed via diffusive chemistry on surfaces of interstellar grains starting at 30 K, and then released to the gas at higher temperatures during later stages of star formation. In this article, we investigate an alternative scenario in which complex organic species are formed via a sequence of gas-phase reactions between precursor species formed on grain surfaces and then ejected into the gas via efficient reactive desorption, a process in which non-thermal desorption occurs as a result of conversion of the exothermicity of chemical reactions into the ejection of products from the surface. The proposed scenario leads to reasonable if somewhat mixed results at temperatures as low as 10 K and may be considered as a step toward the explanation of abundances of terrestrial-like organic species observed during the earliest stages of star formation.

  20. Direct experimental evidence for differing reactivity alterations of minerals following irradiation. The case of calcite and quartz

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Pignatelli, Isabella; Kumar, Aditya; Field, Kevin G.; Wang, Bu; Yu, Yingtian; Le Pape, Yann; Bauchy, Mathieu; Sant, Gaurav

    2016-01-29

    Concrete, used in the construction of nuclear power plants (NPPs), may be exposed to radiation emanating from the reactor core. Until recently, concrete has been assumed immune to radiation exposure. Direct evidence acquired on Ar+ -ion irradiated calcite and quartz indicates, on the contrary, that, such minerals, which constitute aggregates in concrete, may be significantly altered by irradiation. More specifically, while quartz undergoes disordering of its atomic structure resulting in a near complete lack of periodicity, calcite only experiences random rotations, and distortions of its carbonate groups. As a result, irradiated quartz shows a reduction in density of around 15%,more » and an increase in chemical reactivity, described by its dissolution rate, similar to a glassy silica. However, calcite shows little change in dissolution rate - although its density noted to reduce by 9%. These differences are correlated with the nature of bonds in these minerals, i.e., being dominantly ionic or covalent, and the rigidity of the mineral's atomic network that is characterized by the number of topological constraints (nc) that are imposed on the atoms in the network. Our outcomes have major implications on the durability of concrete structural elements formed with calcitic or quartzitic aggregates in nuclear power plants.« less

  1. Examples of Department of Energy Successes for Remediation of Contaminated Groundwater: Permeable Reactive Barrier and Dynamic Underground Stripping ASTD Projects

    SciTech Connect (OSTI)

    Purdy, C.; Gerdes, K.; Aljayoushi, J.; Kaback, D.; Ivory, T.

    2002-02-27

    Since 1998, the Department of Energy's (DOE) Office of Environmental Management has funded the Accelerated Site Technology Deployment (ASTD) Program to expedite deployment of alternative technologies that can save time and money for the environmental cleanup at DOE sites across the nation. The ASTD program has accelerated more than one hundred deployments of new technologies under 76 projects that focus on a broad spectrum of EM problems. More than 25 environmental restoration projects have been initiated to solve the following types of problems: characterization of the subsurface using chemical, radiological, geophysical, and statistical methods; treatment of groundwater contaminated with DNAPLs, metals, or radionuclides; and other projects such as landfill covers, purge water management systems, and treatment of explosives-contaminated soils. One of the major goals of the ASTD Program is to deploy a new technology or process at multiple DOE sites. ASTD projects are encouraged to identify subsequent deployments at other sites. Some of the projects that have successfully deployed technologies at multiple sites focusing on cleanup of contaminated groundwater include: Permeable Reactive Barriers (Monticello, Rocky Flats, and Kansas City), treating uranium and organics in groundwater; and Dynamic Underground Stripping (Portsmouth, and Savannah River), thermally treating DNAPL source zones. Each year more and more new technologies and approaches are being used at DOE sites due to the ASTD program. DOE sites are sharing their successes and communicating lessons learned so that the new technologies can replace the baseline or standard approaches at DOE sites, thus expediting cleanup and saving money.

  2. CRITICALITY CALCULATION FOR THE MOST REACTIVE DEGRADED CONFIGURATIONS OF THE FFTF SNF CODISPOSAL WP CONTAINING AN INTACT IDENT-69 CONTAINER

    SciTech Connect (OSTI)

    D.R. Moscalu

    2002-08-28

    The objective of this calculation is to perform additional degraded mode criticality evaluations of the Department of Energy's (DOE) Fast Flux Test Facility (FFTF) Spent Nuclear Fuel (SNF) codisposed in a 5-Defense High-Level Waste (5-DHLW) Waste Package (WP). The scope of this calculation is limited to the most reactive degraded configurations of the codisposal WP with an almost intact Ident-69 container (breached and flooded but otherwise non-degraded) containing intact FFTF SNF pins. The configurations have been identified in a previous analysis (CRWMS M&O 1999a) and the present evaluations include additional relevant information that was left out of the original calculations. The additional information describes the exact distribution of fissile material in each container (DOE 2002a). The effects of the changes that have been included in the baseline design of the codisposal WP (CRWMS M&O 2000) are also investigated. The calculation determines the effective neutron multiplication factor (k{sub eff}) for selected degraded mode internal configurations of the codisposal waste package. These calculations will support the demonstration of the technical viability of the design solution adopted for disposing of MOX (FFTF) spent nuclear fuel in the potential repository. This calculation is subject to the Quality Assurance Requirements and Description (QARD) (DOE 2002b) per the activity evaluation under work package number P6212310M2 in the technical work plan TWP-MGR-MD-000010 REV 01 (BSC 2002).

  3. Pore Scale Modeling of the Reactive Transport of Chromium in the Cathode of a Solid Oxide Fuel Cell

    SciTech Connect (OSTI)

    Ryan, Emily M.; Tartakovsky, Alexandre M.; Recknagle, Kurtis P.; Khaleel, Mohammad A.; Amon, Cristina

    2011-01-01

    We present a pore scale model of a solid oxide fuel cell (SOFC) cathode. Volatile chromium species are known to migrate from the current collector of the SOFC into the cathode where over time they decrease the voltage output of the fuel cell. A pore scale model is used to investigate the reactive transport of chromium species in the cathode and to study the driving forces of chromium poisoning. A multi-scale modeling approach is proposed which uses a cell level model of the cathode, air channel and current collector to determine the boundary conditions for a pore scale model of a section of the cathode. The pore scale model uses a discrete representation of the cathode to explicitly model the surface reactions of oxygen and chromium with a cathode material. The pore scale model is used to study the reaction mechanisms of chromium by considering the effects of reaction rates, diffusion coefficients, chromium vaporization, and oxygen consumption on chromiums deposition in the cathode. The study shows that chromium poisoning is most significantly affected by the chromium reaction rates in the cathode and that the reaction rates are a function of the local current density in the cathode.

  4. Correlation of photothermal conversion on the photo-induced deformation of amorphous carbon nitride films prepared by reactive sputtering

    SciTech Connect (OSTI)

    Harata, T.; Aono, M. Kitazawa, N.; Watanabe, Y.

    2014-08-04

    The photo-induced deformation of hydrogen-free amorphous carbon nitride (a-CN{sub x}) films was investigated under visible-light illumination. The films gave rise to photothermal conversion by irradiation. In this study, we investigated the effects of thermal energy generated by irradiation on the deformation of a-CN{sub x}/ultrathin substrate bimorph specimens. The films were prepared on both ultrathin Si and SiO{sub 2} substrates by reactive radio-frequency magnetron sputtering from a graphite target in the presence of pure nitrogen gas. The temperature of the film on the SiO{sub 2} substrate increased as the optical band-gap of the a-CN{sub x} was decreased. For the film on Si, the temperature remained constant. The deformation degree of the films on Si and SiO{sub 2} substrates were approximately the same. Thus, the deformation of a-CN{sub x} films primarily induced by photon energy directly.

  5. Boiling water reactor fuel behavior at burnup of 26 GWd/tonne U under reactivity-initiated accident conditions

    SciTech Connect (OSTI)

    Nakamura, Takehiko; Yoshinaga, Makio . Dept. of Reactor Safety Research); Sobajima, Makoto ); Ishijima, Kiyomi; Fujishiro, Toshio . Dept. of Reactor Safety Research)

    1994-10-01

    Irradiated boiling water reactor (BWR) fuel behavior under reactivity-initiated accident (RIA) conditions was investigated in the Nuclear Safety Research Reactor (NSRR) of the Japan Atomic Energy Research Institute. Short test fuel rods, refabricated from a commercial 7 x 7 type BWR fuel rod at a burnup of 26 GWd/ tonne U, were pulse irradiated in the NSRR under simulated cooled startup RIA conditions of the BWRs. Thermal energy from 230 J/g fuel (55 cal/g fuel) to 410 J/g fuel (98 cal/g fuel) was promptly subjected to the test fuel rods by pulse irradiation within [approximately] 10 ms. The peak fuel enthalpies are believed to be the same as the prompt energy depositions. The test fuel rods demonstrated characteristic behavior of the irradiated fuel rods under the accident conditions, such as enhanced pellet cladding mechanical interaction (PCMI) and fission gas release. However, all the fuel rods survived the accident conditions with considerable margins. Simulations by the FRAP-T6 code and fresh fuel rod tests under the same RIA conditions highlighted the burnup effects on the accident fuel performance. The tests and the simulation suggested that the BWR fuel would possibly fail by a cladding burst due to fission gas release during the cladding temperature escalation rather than the PCMI under the cold startup RIA conditions of a severe power burst.

  6. Effect of Doping on Surface Reactivity and Conduction Mechanism in Sm-doped CeO2 Thin Films

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yang, Nan; Belianinov, Alex; Strelcov, Evgheni; Tebano, Antonello; Daniele, Dr. Di Castro; Schlueter, Dr. Christoph; Lee, Dr. Tien-Lin; Baddorf, Arthur P; Wisinger, Nina; Jesse, Stephen; et al

    2014-01-01

    Scanning probe microscopy measurements show irreversible surface electrochemistry in Sm-doped CeO2 thin films, which depends on humidity, temperature and doping concentration. A systematic study by electrochemical strain microscopy (ESM) in samples with two different Sm content and in several working conditions allows disclosing the microscopic mechanism underlying the difference in water adsorption and splitting with subsequent proton liberation. We measure the behavior of the hysteresis loops by changing temperature and humidity, both in standard ESM configuration and using the first order reversal curve (FORC) method. Complementing our study with spectroscopic measurements by hard x-ray photoemission spectroscopy we find that watermore » incorporation is favored until the doping with Sm is too high to allow the presence of Ce3+. The influence of doping on the surface reactivity and conduction mechanism clearly emerges from all of our experimental results. We find that at lower Sm concentration proton conduction is prevalent, featured by lower activation energy and higher mobility. Defect concentrations determine the type of the prevalent charge carrier in a doping dependent manner.« less

  7. Processing Plan for Potentially Reactive/Ignitable Remote Handled Transuranic Waste at the Idaho Cleanup Project - 12090

    SciTech Connect (OSTI)

    Troescher, Patrick D.; Hobbes, Tammy L.; Anderson, Scott A.

    2012-07-01

    Remote Handle Transuranic (RH-TRU) Waste generated at Argonne National Laboratory - East, from the examination of irradiated and un-irradiated fuel pins and other reactor materials requires a detailed processing plan to ensure reactive/ignitable material is absent to meet WIPP Waste Acceptance Criteria prior to shipping and disposal. The Idaho Cleanup Project (ICP) approach to repackaging Lot 2 waste and how we ensure prohibited materials are not present in waste intended for disposal at Waste Isolation Pilot Plant 'WIPP' uses an Argon Repackaging Station (ARS), which provides an inert gas blanket. Opening of the Lot 2 containers under an argon gas blanket is proposed to be completed in the ARS. The ARS is an interim transition repackaging station that provides a mitigation technique to reduce the chances of a reoccurrence of a thermal event prior to rendering the waste 'Safe'. The consequences, should another thermal event be encountered, (which is likely) is to package the waste, apply the reactive and or ignitable codes to the container, and store until the future treatment permit and process are available. This is the same disposition that the two earlier containers in the 'Thermal Events' were assigned. By performing the initial handling under an inert gas blanket, the waste can sorted and segregate the fines and add the Met-L-X to minimize risk before it is exposed to air. The 1-gal cans that are inside the ANL-E canister will be removed and each can is moved to the ARS for repackaging. In the ARS, the 1-gal can is opened in the inerted environment. The contained waste is sorted, weighed, and visually examined for non compliant items such as unvented aerosol cans and liquids. The contents of the paint cans are transferred into a sieve and manipulated to allow the fines, if any, to be separated into the tray below. The fines are weighed and then blended with a minimum 5:1 mix of Met-L-X. Other debris materials found are segregated from the cans into containers for later packaging. Recoverable fissile waste material (Fuel and fuel-like pieces) suspected of containing sodium bonded pieces) are segregated and will remain in the sieve or transferred to a similar immersion basket in the ARS. The fuel like pieces will be placed into a container with sufficient water to cover the recoverable fissile waste. If a 'reactive characteristic' is present the operator will be able to observe the formation of 'violent' hydrogen gas bubbles. When sodium bonded fuel-like pieces are placed in water the expected reaction is a non-violent reaction that does not meet the definition of reactivity. It is expected that there will be a visible small stream of bubbles present if there is any sodium-bonded fuel-like piece placed in the water. The test will be completed when there is no reaction or the expected reaction is observed..At that point, the fuel like pieces complete the processing cycle in preparation for characterization and shipment to WIPP. If a violent reaction occurs, the fuel-like pieces will be removed from the water, split into the required fissile material content, placed into a screened basket in a 1 gallon drum and drummed out of the hot cell with appropriate RCRA codes applied and placed into storage until sodium treatment is available. These 'violent' reactions will be evidenced by gas bubbles being evolved at the specimen surface where sodium metal is present. The operators will be trained to determine if the reaction is 'violent' or 'mild'. If a 'violent' reaction occurs, the sieve will be immediately removed from the water, placed in a 1 gallon paint can, canned in the argon cover gas and removed from the hot cell to await a future treatment. If the reaction is 'mild', the sieve will then be removed from the water; the material weighed for final packaging and allowed to dry by air exposure. Lot 2 waste cans can be opened, sorted, processed, and weighed while mitigating the potential of thermal events that could occur prior to exposing to air. Exposure to air is a WIPP compliance step demonstrating the absence of react

  8. Non-invasive in situ plasma monitoring of reactive gases using the floating harmonic method for inductively coupled plasma etching application

    SciTech Connect (OSTI)

    Lee, J. H.; Kim, M. J.; Yoon, Y. S.

    2013-04-15

    The floating harmonic method was developed for in situ plasma diagnostics of allowing real time measurement of electron temperature (T{sub e}) and ion flux (J{sub ion}) without contamination of the probe from surface modification by reactive species. In this study, this novel non-invasive diagnostic system was studied to characterize inductively coupled plasma of reactive gases monitoring T{sub e} and J{sub ion} for investigating the optimum plasma etching conditions and controlling of the real-time plasma surface reaction in the range of 200-900 W source power, 10-100 W bias power, and 3-15 mTorr chamber pressure, respectively.

  9. A SCOPING STUDY: Development of Probabilistic Risk Assessment Models for Reactivity Insertion Accidents During Shutdown In U.S. Commercial Light Water Reactors

    SciTech Connect (OSTI)

    S. Khericha

    2011-06-01

    This report documents the scoping study of developing generic simplified fuel damage risk models for quantitative analysis from inadvertent reactivity insertion events during shutdown (SD) in light water pressurized and boiling water reactors. In the past, nuclear fuel reactivity accidents have been analyzed both mainly deterministically and probabilistically for at-power and SD operations of nuclear power plants (NPPs). Since then, many NPPs had power up-rates and longer refueling intervals, which resulted in fuel configurations that may potentially respond differently (in an undesirable way) to reactivity accidents. Also, as shown in a recent event, several inadvertent operator actions caused potential nuclear fuel reactivity insertion accident during SD operations. The set inadvertent operator actions are likely to be plant- and operation-state specific and could lead to accident sequences. This study is an outcome of the concern which arose after the inadvertent withdrawal of control rods at Dresden Unit 3 in 2008 due to operator actions in the plant inadvertently three control rods were withdrawn from the reactor without knowledge of the main control room operator. The purpose of this Standardized Plant Analysis Risk (SPAR) Model development project is to develop simplified SPAR Models that can be used by staff analysts to perform risk analyses of operating events and/or conditions occurring during SD operation. These types of accident scenarios are dominated by the operator actions, (e.g., misalignment of valves, failure to follow procedures and errors of commissions). Human error probabilities specific to this model were assessed using the methodology developed for SPAR model human error evaluations. The event trees, fault trees, basic event data and data sources for the model are provided in the report. The end state is defined as the reactor becomes critical. The scoping study includes a brief literature search/review of historical events, developments of a small set of comprehensive event trees and fault trees and recommendation for future work.

  10. Reactivity-worth estimates of the OSMOSE samples in the MINERVE reactor R1-MOX, R2-UO2 and MORGANE/R configurations.

    SciTech Connect (OSTI)

    Zhong, Z.; Klann, R. T.; Nuclear Engineering Division

    2007-08-03

    An initial series of calculations of the reactivity-worth of the OSMOSE samples in the MINERVE reactor with the R2-UO2 and MORGANE/R core configuration were completed. The calculation model was generated using the lattice physics code DRAGON. In addition, an initial comparison of calculated values to experimental measurements was performed based on preliminary results for the R1-MOX configuration.

  11. Reactivity of pulverized coals during combustion catalyzed by CeO{sub 2} and Fe{sub 2}O{sub 3}

    SciTech Connect (OSTI)

    Gong, Xuzhong; Guo, Zhancheng; Wang, Zhi

    2010-02-15

    Effects of CeO{sub 2} and Fe{sub 2}O{sub 3} on combustion reactivity of several fuels, including three ranks of coals, graphite and anthracite chars, were investigated using thermo-gravimetric analyzer. The results indicated that the combustion reactivity of all the samples except lignite was improved with CeO{sub 2} or Fe{sub 2}O{sub 3} addition. It was interesting to note that the ignition temperatures of anthracite were decreased by 50 C and 53 C, respectively, with CeO{sub 2} and Fe{sub 2}O{sub 3} addition and that its combustion rates were increased to 15.4%/min and 12.2%/min. Ignition temperatures of lignite with CeO{sub 2} and Fe{sub 2}O{sub 3} addition were 250 C and 226 C, and the combustion rates were 12.8% and 19.3%/min, respectively. When compared with those of lignite without catalysts, no obvious catalytic effects of the two catalysts on its combustion reactivity were revealed. The results from the combustion of the three rank pulverized coals catalyzed by CeO{sub 2} and Fe{sub 2}O{sub 3} indicated significant effects of the two catalysts on fixed carbon combustion. And it was found that the higher the fuel rank, the better the catalytic effect. The results of combustion from two kinds of anthracite chars showed obvious effects of anthracite pyrolysis catalyzed by CeO{sub 2} and Fe{sub 2}O{sub 3} on its combustion reactivity. (author)

  12. Variation of char structure during anthracite pyrolysis catalyzed by Fe{sub 2}O{sub 3} and its influence on char combustion reactivity

    SciTech Connect (OSTI)

    Xuzhong Gong; Zhancheng Guo; Zhi Wang

    2009-09-15

    Effects of Fe{sub 2}O{sub 3} on the pyrolysis reactivity of demineralized anthracite were investigated by a thermo-gravimetric analyzer, indicating that pyrolysis reactivity of Fe{sub 2}O{sub 3}-loaded demineralized anthracite was higher than that of raw demineralized anthracite when temperature is over 500{sup o}C. Chars were prepared from the two coal samples in muffle with heating progress, and their structures were analyzed using SEM, FTIR, XRD, and Raman. FTIR results showed that absorption peaks of functional groups on the surface of char from catalytic pyrolysis at 700{sup o}C were more than that of char from noncatalytic pyrolysis. Raman results demonstrated values of (I{sub D3} + I{sub D4})/IG of chars from catalytic pyrolysis and noncatalytic pyrolysis were 4.76 and 3.86, respectively, indicating that ordering of the char was decreased by Fe{sub 2}O{sub 3}. XRD analysis revealed that diffraction angle of the 002 peak did not shift; however, L{sub a} and L{sub c} decreased, indicating degree of graphitization for microcrystalline structure of char from catalytic pyrolysis was decreased. The results of FTIR, XRD, and Raman of the char showed that catalytic pyrolysis improved the formation of free radicals, while hindered polymerization and forming of basic structure units. Finally, combustion reactivity of the three chars, including char of raw demineralized anthracite (char-A), char of Fe{sub 2}O{sub 3}-loaded demineralized anthracite (char-B), and char of Fe{sub 2}O{sub 3}-loaded demineralized anthracite washed by HCl (char-C), was investigated using TG and indicated that their active order was char-B > char-C > char-A. The results corroborated that Fe{sub 2}O{sub 3} changed structure of anthracite char and improved combustion reactivity.

  13. Formation, characterization and dynamics of onion like carbon structures from nanodiamonds using reactive force-fields for electrical energy storage

    SciTech Connect (OSTI)

    Ganesh, Panchapakesan; Kent, Paul R; Mochalin, Vadym N

    2011-01-01

    We simulate the experimentally observed graphitization of nanodiamonds into multi-shell onion-like carbon nanostructures, also called carbon onions, at different temperatures, using reactive force fields. The simulations include long-range Coulomb and van der Waals interactions. Our results suggest that long-range interactions play a crucial role in the phase-stability and the graphitization process. Graphitization is both enthalpically and entropically driven and can hence be controlled with temperature. The outer layers of the nanodiamond have a lower kinetic barrier toward graphitization irrespective of the size of the nanodiamond and graphitize within a few-hundred picoseconds, with a large volume increase. The inner core of the nanodiamonds displays a large size-dependent kinetic barrier, and graphitizes much more slowly with abrupt jumps in the internal energy. It eventually graphitizes by releasing pressure and expands once the outer shells have graphitized. The degree of transformation at a particular temperature is thereby determined by a delicate balance between the thermal energy, long-range interactions, and the entropic/enthalpic free energy gained by graphitization. Upon full graphitization, a multi-shell carbon nanostructure appears, with a shell-shell spacing of about {approx}3.4 {angstrom} for all sizes. The shells are highly defective with predominantly five- and seven-membered rings to curve space. Larger nanodiamonds with a diameter of 4 nm can graphitize into spiral structures with a large ({approx}29-atom carbon ring) pore opening on the outermost shell. Such a large one-way channel is most attractive for a controlled insertion of molecules/ions such as Li ions, water, or ionic liquids, for increased electrochemical capacitor or battery electrode applications.

  14. Formation, characterization, and dynamics of onion-like carbon structures for electrical energy storage from nanodiamonds using reactive force fields

    SciTech Connect (OSTI)

    Ganesh, P.; Kent, P. R. C.; Mochalin, V.

    2011-10-01

    We simulate the experimentally observed graphitization of nanodiamonds into multi-shell onion-like carbonnanostructures, also called carbon onions, at different temperatures, using reactive force fields. The simulations include long-range Coulomb and van der Waals interactions. Our results suggest that long-range interactions play a crucial role in the phase-stability and the graphitization process. Graphitization is both enthalpically and entropically driven and can hence be controlled with temperature. The outer layers of the nanodiamond have a lower kinetic barrier toward graphitization irrespective of the size of the nanodiamond and graphitize within a few-hundred picoseconds, with a large volume increase. The inner core of the nanodiamonds displays a large size-dependent kinetic barrier, and graphitizes much more slowly with abrupt jumps in the internal energy. It eventually graphitizes by releasing pressure and expands once the outer shells have graphitized. The degree of transformation at a particular temperature is thereby determined by a delicate balance between the thermal energy, long-range interactions, and the entropic/enthalpic free energy gained by graphitization. Upon full graphitization, a multi-shell carbonnanostructure appears, with a shell-shell spacing of about ~3.4 for all sizes. The shells are highly defective with predominantly five- and seven-membered rings to curve space. Larger nanodiamonds with a diameter of 4 nm can graphitize into spiral structures with a large (~29-atom carbon ring) pore opening on the outermost shell. Such a large one-way channel is most attractive for a controlled insertion of molecules/ions such as Li ions, water, or ionic liquids, for increased electrochemical capacitor or battery electrode applications.

  15. Arsenite induces cell transformation by reactive oxygen species, AKT, ERK1/2, and p70S6K1

    SciTech Connect (OSTI)

    Carpenter, Richard L.; Jiang, Yue; Jing, Yi; He, Jun; Rojanasakul, Yon; Liu, Ling-Zhi; Jiang, Bing-Hua

    2011-10-28

    Highlights: Black-Right-Pointing-Pointer Chronic exposure to arsenite induces cell proliferation and transformation. Black-Right-Pointing-Pointer Arsenite-induced transformation increases ROS production and downstream signalings. Black-Right-Pointing-Pointer Inhibition of ROS levels via catalase reduces arsenite-induced cell transformation. Black-Right-Pointing-Pointer Interruption of AKT, ERK, or p70S6K1 inhibits arsenite-induced cell transformation. -- Abstract: Arsenic is naturally occurring element that exists in both organic and inorganic formulations. The inorganic form arsenite has a positive association with development of multiple cancer types. There are significant populations throughout the world with high exposure to arsenite via drinking water. Thus, human exposure to arsenic has become a significant public health problem. Recent evidence suggests that reactive oxygen species (ROS) mediate multiple changes to cell behavior after acute arsenic exposure, including activation of proliferative signaling and angiogenesis. However, the role of ROS in mediating cell transformation by chronic arsenic exposure is unknown. We found that cells chronically exposed to sodium arsenite increased proliferation and gained anchorage-independent growth. This cell transformation phenotype required constitutive activation of AKT, ERK1/2, mTOR, and p70S6K1. We also observed these cells constitutively produce ROS, which was required for the constitutive activation of AKT, ERK1/2, mTOR, and p70S6K1. Suppression of ROS levels by forced expression of catalase also reduced cell proliferation and anchorage-independent growth. These results indicate cell transformation induced by chronic arsenic exposure is mediated by increased cellular levels of ROS, which mediates activation of AKT, ERK1/2, and p70S6K1.

  16. Hydroxylated polychlorinated biphenyls increase reactive oxygen species formation and induce cell death in cultured cerebellar granule cells

    SciTech Connect (OSTI)

    Dreiem, Anne Rykken, Sidsel; Lehmler, Hans-Joachim; Robertson, Larry W.; Fonnum, Frode

    2009-10-15

    Polychlorinated biphenyls (PCBs) are persistent organic pollutants that bioaccumulate in the body, however, they can be metabolized to more water-soluble products. Although they are more readily excreted than the parent compounds, some of the metabolites are still hydrophobic and may be more available to target tissues, such as the brain. They can also cross the placenta and reach a developing foetus. Much less is known about the toxicity of PCB metabolites than about the parent compounds. In the present study, we have investigated the effects of eight hydroxylated (OH) PCB congeners (2'-OH PCB 3, 4-OH PCB 14, 4-OH PCB 34, 4'-OH PCB 35, 4-OH PCB 36, 4'-OH PCB 36, 4-OH PCB 39, and 4'-OH PCB 68) on reactive oxygen species (ROS) formation and cell viability in rat cerebellar granule cells. We found that, similar to their parent compounds, OH-PCBs are potent ROS inducers with potency 4-OH PCB 14 < 4-OH PCB 36 < 4-OH PCB 34 < 4'-OH PCB 36 < 4'-OH PCB 68 < 4-OH PCB 39 < 4'-OH PCB 35. 4-OH PCB 36 was the most potent cell death inducer, and caused apoptotic or necrotic morphology depending on concentration. Inhibition of ERK1/2 kinase with U0126 reduced both cell death and ROS formation, suggesting that ERK1/2 activation is involved in OH-PCB toxicity. The results indicate that the hydroxylation of PCBs may not constitute a detoxification reaction. Since OH-PCBs like their parent compounds are retained in the body and may be more widely distributed to sensitive tissues, it is important that not only the levels of the parent compounds but also the levels of their metabolites are taken into account during risk assessment of PCBs and related compounds.

  17. Comparative Reactivity Study of Forsterite and Antigorite in Wet Supercritical CO2 by In Situ Infrared Spectroscopy

    SciTech Connect (OSTI)

    Thompson, Christopher J.; Loring, John S.; Rosso, Kevin M.; Wang, Zheming

    2013-10-01

    The carbonation reactions of forsterite (Mg2SiO4) and antigorite [Mg3Si2O5(OH)4], representatives of olivine and serpentine minerals, in dry and wet supercritical carbon dioxide (scCO2) at conditions relevant to geologic carbon sequestration (35 C and 100 bar) were studied by in-situ Fourier transform infrared (FT-IR) spectroscopy. Our results confirm that water plays a critical role in the reactions between metal silicate minerals and scCO2. For neat scCO2, no reaction was observed in 24 hr for either mineral. When water was added to the scCO2, a thin water film formed on the minerals surfaces, and the reaction rates and extents increased as the water saturation level was raised from 54% to 116% (excess water). For the first time, the presence of bicarbonate, a key reaction intermediate for metal silicate reactions with scCO2, was observed in a heterogeneous system where mineral solids, an adsorbed water film, and bulk scCO2 co-exist. In excess-water experiments, approximately 4% of forsterite and less than 2% of antigorite transformed into hydrated Mg-carbonates. A precipitate similar to nesquehonite (MgCO33H2O) was observed for forsterite within 6 hr of reaction time, but no such precipitate was formed from antigorite until after water was removed from the scCO2 following a 24-hr reaction period. The reduced reactivity and carbonate-precipitation behavior of antigorite was attributed to slower, incongruent dissolution of the mineral and lower concentrations of Mg2+ and HCO3- in the water film. The in situ measurements employed in this work make it possible to quantify metal carbonate precipitates and key reaction intermediates such as bicarbonate for the investigation of carbonation reaction mechanisms relevant to geologic carbon sequestration.

  18. Phototoxicity of nano titanium dioxides in HaCaT keratinocytesGeneration of reactive oxygen species and cell damage

    SciTech Connect (OSTI)

    Yin, Jun-Jie; Liu, Jun; Ehrenshaft, Marilyn; Roberts, Joan E.; Fu, Peter P.; Mason, Ronald P.; Zhao, Baozhong

    2012-08-15

    Nano-sized titanium dioxide (TiO{sub 2}) is among the top five widely used nanomaterials for various applications. In this study, we determine the phototoxicity of TiO{sub 2} nanoparticles (nano-TiO{sub 2}) with different molecular sizes and crystal forms (anatase and rutile) in human skin keratinocytes under UVA irradiation. Our results show that all nano-TiO{sub 2} particles caused phototoxicity, as determined by the MTS assay and by cell membrane damage measured by the lactate dehydrogenase (LDH) assay, both of which were UVA dose- and nano-TiO{sub 2} dose-dependent. The smaller the particle size of the nano-TiO{sub 2} the higher the cell damage. The rutile form of nano-TiO{sub 2} showed less phototoxicity than anatase nano-TiO{sub 2}. The level of photocytotoxicity and cell membrane damage is mainly dependent on the level of reactive oxygen species (ROS) production. Using polyunsaturated lipids in plasma membranes and human serum albumin as model targets, and employing electron spin resonance (ESR) oximetry and immuno-spin trapping as unique probing methods, we demonstrated that UVA irradiation of nano-TiO{sub 2} can induce significant cell damage, mediated by lipid and protein peroxidation. These overall results suggest that nano-TiO{sub 2} is phototoxic to human skin keratinocytes, and that this phototoxicity is mediated by ROS generated during UVA irradiation. Highlights: ? We evaluate the phototoxicity of nano-TiO{sub 2} with different sizes and crystal forms. ? The smaller the particle size of the nano-TiO{sub 2} the higher the cell damage. ? The rutile form of nano-TiO{sub 2} showed less phototoxicity than anatase nano-TiO{sub 2}. ? ESR oximetry and immuno-spin trapping techniques confirm UVA-induced cell damage. ? Phototoxicity is mediated by ROS generated during UVA irradiation of nano-TiO{sub 2}.

  19. The structure and reactivity of adsorbates on stepped Rh and Pt surfaces investigated by LEED, HREELS, TPD, XPS and STM

    SciTech Connect (OSTI)

    Batteas, J.D. |

    1995-06-01

    Defects on surfaces such as steps play an important role in surface chemistry. In order to obtain an understanding of the influence of steps in surface chemical reactions, the structure and reactivity of small molecules (O{sub 2}, CO, H{sub 2}S, and C{sub 2}H{sub 4}) on atomically stepped surfaces of RH and Pt have been investigated. The detailed structures of CO and oxygen bonded to the Rh(110) surface were determined. The CO molecules bond near the short bridge sites with the CO molecular axis tilted approximately 24{degree} from the surface normal. Oxygen atoms are bound asymmetrically in the 3-fold fcc hollow-sites to the (111) facets of the steps. The interactions of CO and oxygen on the Rh(311) surface were examined. The reaction of CO with the ordered phases of O shows two distinct reaction channels, a low temperature reaction limited channel (200 K) and a high temperature diffusion limited channel (350 K). Models of the reaction geometry and dynamics are proposed. The thermal decomposition of ethylene was examined on the Rh(311) surface. The stable decomposition species (C{sub 2}H, CH and C{sub 2}) are formed near 300 K, approximately 100 K lower on the stepped Rh(311) than on the flatter Rh(111) surface. The formation of these species at lower temperatures is attributed to the stepped nature of the surface. Finally, in situ STM was used to examine surface structural changes of a stepped Pt(111) crystal under coadsorption of sulfur and CO. This is the first direct evidence for a new mechanism by which a surface covered with an unreactive, strongly chemisorbed overlayer can form new sites, for bonding and reactions to occur, by massive surface restructuring at the step edges. This new surface phenomenon answers some of the puzzles of metal surface catalysis and its implications are described. 278 refs.

  20. Atmospheric lifetimes and global warming potentials of hydrofluoroethers: Reactivity toward OH, UV spectra, and IR absorption cross sections

    SciTech Connect (OSTI)

    Orkin, V.L.; Villenave, E.; Huie, R.E.; Kurylo, M.J.

    1999-12-02

    The rate constants for the reactions of OH radicals with the fluorinated ethers, CHF{sub 2}-O-CHF{sub 2} (HFOC-134) and CF{sub 3}CH{sub 2}-O-CH{sub 2}CF{sub 3} (HFOC-356mff), were measured using the flash photolysis resonance fluorescence technique over the temperature range 277--370 K to give the following Arrhenius expressions: k{sub HFOC-356mff}(T) = (2.32{sub {minus}0.41}{sup +0.46}) x 10{sup {minus}12} exp{l{underscore}brace}{minus}(790 {+-} 47)/T{r{underscore}brace} cm{sup 3} molecule{sup {minus}1} s{sup {minus}1}. On the basis of the analysis of the available experimental results, the following Arrhenius expression can be recommended for the rate constant of the reaction between OH and HFOC-134: k{sub HFOC-134}(T) = (0.82{sub {minus}0.24}{sup +0.34}) x 10{sup {minus}12} exp{l{underscore}brace}{minus}(1,730 {+-} 110)/T{r{underscore}brace} cm{sup 3} molecule{sup {minus}1} s{sup {minus}1}. Atmospheric lifetimes were estimated to be 24.8 years for HFOC-134 (23.8 years based on the results of this study alone) and 0.3 years for HFOC-356mff. Infrared absorption cross sections of HFOC-134, HFOC-356mff, and HFOC-125 (CHF{sub 2}-O-CF{sub 3}) were measured at T = 295 K from 500 to 1,600 cm{sup {minus}1} and the global warming potentials of the three compounds were estimated. Ultraviolet absorption spectra of the ethers were measured between 160 and 220 nm. The general pattern of reactivity of hydrofluoroethers toward OH is discussed.

  1. Reactive decontamination formulation

    DOE Patents [OSTI]

    Giletto, Anthony; White, William; Cisar, Alan J.; Hitchens, G. Duncan; Fyffe, James

    2003-05-27

    The present invention provides a universal decontamination formulation and method for detoxifying chemical warfare agents (CWA's) and biological warfare agents (BWA's) without producing any toxic by-products, as well as, decontaminating surfaces that have come into contact with these agents. The formulation includes a sorbent material or gel, a peroxide source, a peroxide activator, and a compound containing a mixture of KHSO.sub.5, KHSO.sub.4 and K.sub.2 SO.sub.4. The formulation is self-decontaminating and once dried can easily be wiped from the surface being decontaminated. A method for decontaminating a surface exposed to chemical or biological agents is also disclosed.

  2. Low temperature reactive bonding

    DOE Patents [OSTI]

    Makowiecki, Daniel M. (Livermore, CA); Bionta, Richard M. (Livermore, CA)

    1995-01-01

    The joining technique requires no external heat source and generates very little heat during joining. It involves the reaction of thin multilayered films deposited on faying surfaces to create a stable compound that functions as an intermediate or braze material in order to create a high strength bond. While high temperatures are reached in the reaction of the multilayer film, very little heat is generated because the films are very thin. It is essentially a room temperature joining process.

  3. Chemically Reactive Working Fluids

    Broader source: Energy.gov [DOE]

    This document summarizes the progress of this Argonne National Laboratories project, funded by SunShot, for the second quarter of fiscal year 2013.

  4. Chemically Reactive Working Fluids

    Broader source: Energy.gov [DOE]

    This fact sheet summarizes the Argonne National Laboratory (ANL) project for the DOE Solar Program through the 2012 SunShot Concentrating Solar Power R&D awards.

  5. Low temperature reactive bonding

    DOE Patents [OSTI]

    Makowiecki, D.M.; Bionta, R.M.

    1995-01-17

    The joining technique is disclosed that requires no external heat source and generates very little heat during joining. It involves the reaction of thin multilayered films deposited on faying surfaces to create a stable compound that functions as an intermediate or braze material in order to create a high strength bond. While high temperatures are reached in the reaction of the multilayer film, very little heat is generated because the films are very thin. It is essentially a room temperature joining process. 5 figures.

  6. Crystallization and preliminary X-ray analysis of molecular chaperone-like diol dehydratase-reactivating factor in ADP-bound and nucleotide-free forms

    SciTech Connect (OSTI)

    Mori, Koichi; Hieda, Naoki; Yamanishi, Mamoru; Shibata, Naoki; Toraya, Tetsuo

    2005-06-01

    The molecular chaperone-like reactivating factor for adenosylcobalamin (coenzyme B{sub 12}) dependent diol dehydratase was crystallized in ADP-bound and nucleotide-free forms. Preliminary X-ray analysis indicated that crystals are orthorhombic and diffract to 2.0 . Adenosylcobalamin (coenzyme B{sub 12}) dependent diol dehydratase (EC 4.2.1.28) catalyzes the conversion of 1,2-diols and glycerol to the corresponding aldehydes. It undergoes mechanism-based inactivation by glycerol. The diol dehydratase-reactivating factor (DDR) reactivates the inactivated holoenzymes in the presence of adenosylcobalamin, ATP and Mg{sup 2+} by mediating the release of a damaged cofactor. This molecular chaperone-like factor was overexpressed in Escherichia coli, purified and crystallized in the ADP-bound and nucleotide-free forms by the sandwich-drop vapour-diffusion method. The crystals of the ADP-bound form belong to the orthorhombic system, with space group P2{sub 1}2{sub 1}2{sub 1} and unit-cell parameters a = 83.26, b = 84.60, c = 280.09 , and diffract to 2.0 . In the absence of nucleotide, DDR crystals were orthorhombic, with space group P2{sub 1}2{sub 1}2{sub 1} and unit-cell parameters a = 81.92, b = 85.37, c = 296.99 and diffract to 3.0 . Crystals of both forms were suitable for structural analysis.

  7. Surface chemical reactivity of ultrathin Pd(111) films on Ru(0001): Importance of orbital symmetry in the application of the d-band model

    SciTech Connect (OSTI)

    Yin, Xiangshi; Cooper, Valentino R.; Weitering, Hanno H.; Snijders, Paul C.

    2015-09-22

    The chemical bonding of adsorbate molecules on transition-metal surfaces is strongly influenced by the hybridization between the molecular orbitals and the metal d-band. The strength of this interaction is often correlated with the location of the metal d-band center relative to the Fermi level. Here, we exploit finite size effects in the electronic structure of ultrathin Pd(111) films grown on Ru(0001) to tune their reactivity by changing the film thickness one atom layer at a time, while keeping all other variables unchanged. Interestingly, while bulk Pd(111) is reactive toward oxygen, Pd(111) films below five monolayers are surprisingly inert. This observation is fully in line with the d-band model prediction when applied to the orbitals involved in the bonding. The shift of the d-band center with film thickness is primarily attributed to shifts in the partial density of states associated with the 4dxz and 4dyz orbitals. This study provides an in-depth look into the orbital specific contributions to the surface chemical reactivity, providing new insights that could be useful in surface catalysis.

  8. Surface chemical reactivity of ultrathin Pd(111) films on Ru(0001): Importance of orbital symmetry in the application of the d-band model

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yin, Xiangshi; Cooper, Valentino R.; Weitering, Hanno H.; Snijders, Paul C.

    2015-09-22

    The chemical bonding of adsorbate molecules on transition-metal surfaces is strongly influenced by the hybridization between the molecular orbitals and the metal d-band. The strength of this interaction is often correlated with the location of the metal d-band center relative to the Fermi level. Here, we exploit finite size effects in the electronic structure of ultrathin Pd(111) films grown on Ru(0001) to tune their reactivity by changing the film thickness one atom layer at a time, while keeping all other variables unchanged. Interestingly, while bulk Pd(111) is reactive toward oxygen, Pd(111) films below five monolayers are surprisingly inert. This observationmore » is fully in line with the d-band model prediction when applied to the orbitals involved in the bonding. The shift of the d-band center with film thickness is primarily attributed to shifts in the partial density of states associated with the 4dxz and 4dyz orbitals. This study provides an in-depth look into the orbital specific contributions to the surface chemical reactivity, providing new insights that could be useful in surface catalysis.« less

  9. Spark gap device for precise switching

    DOE Patents [OSTI]

    Boettcher, Gordon E.

    1984-01-01

    A spark gap device for precise switching of an energy storage capacitor into an exploding bridge wire load is disclosed. Niobium electrodes having a melting point of 2,415 degrees centrigrade are spaced apart by an insulating cylinder to define a spark gap. The electrodes are supported by conductive end caps which, together with the insulating cylinder, form a hermetically sealed chamber filled with an inert, ionizable gas, such as pure xenon. A quantity of solid radioactive carbon-14 within the chamber adjacent the spark gap serves as a radiation stabilizer. The sides of the electrodes and the inner wall of the insulating cylinder are spaced apart a sufficient distance to prevent unwanted breakdown initiation. A conductive sleeve may envelop the outside of the insulating member from the midpoint of the spark gap to the cap adjacent the cathode. The outer metallic surfaces of the device may be coated with a hydrogen-impermeable coating to lengthen the shelf life and operating life of the device. The device breaks down at about 1,700 volts for input voltage rates up to 570 volts/millisecond and allows peak discharge currents of up to 3,000 amperes from a 0.3 microfarad energy storage capacitor for more than 1,000 operations.

  10. Spark gap device for precise switching

    DOE Patents [OSTI]

    Boettcher, G.E.

    1984-10-02

    A spark gap device for precise switching of an energy storage capacitor into an exploding bridge wire load is disclosed. Niobium electrodes having a melting point of 2,415 degrees centigrade are spaced apart by an insulating cylinder to define a spark gap. The electrodes are supported by conductive end caps which, together with the insulating cylinder, form a hermetically sealed chamber filled with an inert, ionizable gas, such as pure xenon. A quantity of solid radioactive carbon-14 within the chamber adjacent the spark gap serves as a radiation stabilizer. The sides of the electrodes and the inner wall of the insulating cylinder are spaced apart a sufficient distance to prevent unwanted breakdown initiation. A conductive sleeve may envelop the outside of the insulating member from the midpoint of the spark gap to the cap adjacent the cathode. The outer metallic surfaces of the device may be coated with a hydrogen-impermeable coating to lengthen the shelf life and operating life of the device. The device breaks down at about 1,700 volts for input voltage rates up to 570 volts/millisecond and allows peak discharge currents of up to 3,000 amperes from a 0.3 microfarad energy storage capacitor for more than 1,000 operations. 3 figs.

  11. Altered cardiovascular reactivity and osmoregulation during hyperosmotic stress in adult rats developmentally exposed to polybrominated diphenyl ethers (PBDEs)

    SciTech Connect (OSTI)

    Shah, Ashini; Coburn, Cary G.; Watson-Siriboe, Abena; Whitley, Rebecca; Shahidzadeh, Anoush; Gillard, Elizabeth R.; Nichol, Robert; Leon-Olea, Martha; Gaertner, Mark; Kodavanti, Prasada Rao S.

    2011-10-15

    Polybrominated diphenyl ethers (PBDEs) and the structurally similar chemicals polychlorinated biphenyls (PCBs) disrupt the function of multiple endocrine systems. PCBs and PBDEs disrupt the secretion of vasopressin (VP) from the hypothalamus during osmotic activation. Since the peripheral and central vasopressinergic axes are critical for osmotic and cardiovascular regulation, we examined whether perinatal PBDE exposure could impact these functions during physiological activation. Rats were perinatally dosed with a commercial PBDE mixture, DE-71. Dams were given 0 (corn oil control), 1.7 (low dose) or 30.6 mg/kg/day (high dose) in corn oil from gestational day (GD) 6 through postnatal day (PND) 21 by oral gavage. In the male offspring exposed to high dose PBDE plasma thyroxine and triiodothyronine levels were reduced at PND 21 and recovered to control levels by PND 60 when thyroid stimulating hormone levels were elevated. At 14-18 months of age, cardiovascular responses were measured in four groups of rats: Normal (Oil, normosmotic condition), Hyper (Oil, hyperosmotic stress), Hyper PBDE low (1.7 mg/kg/day DE-71 perinatally, hyperosmotic stress), and Hyper PBDE high (30.6 mg/kg/day DE-71 perinatally, hyperosmotic stress). Systolic blood pressure (BP), diastolic BP, and heart rate (HR) were determined using tail cuff sphygmomanometry and normalized to pretreatment values (baseline) measured under basal conditions. Hyperosmotic treatment yielded significant changes in systolic BP in PBDE exposed rats only. Hyper PBDE low and high dose rats showed 36.1 and 64.7% greater systolic BP responses at 3 h post hyperosmotic injection relative to pretreatment baseline, respectively. No treatment effects were measured for diastolic BP and HR. Hyper and Hyper PBDE rats showed increased mean plasma osmolality values by 45 min after injection relative to normosmotic controls. In contrast to Hyper rats, Hyper PBDE (high) rats showed a further increase in mean plasma osmolality at 3 h (358.3 {+-} 12.4 mOsm/L) relative to 45 min post hyperosmotic injection (325.1 {+-} 11.4 mOsm/L). Impaired osmoregulation in PBDE-treated animals could not be attributed to decreased levels of plasma vasopressin. Our findings suggest that developmental exposure to PBDEs may disrupt cardiovascular reactivity and osmoregulatory responses to physiological activation in late adulthood. - Highlights: > We examined whether PBDE exposure could impact osmotic and cardiovascular regulation. > Hyperosmotic treatment yielded significant changes in systolic BP in PBDE exposed rats only. > PBDEs may disrupt cardiovascular and osmoregulatory responses to physiological activation.

  12. Role of reactive oxygen species in arsenic-induced transformation of human lung bronchial epithelial (BEAS-2B) cells

    SciTech Connect (OSTI)

    Zhang, Zhuo; Pratheeshkumar, Poyil; Budhraja, Amit; Son, Young-Ok; Kim, Donghern; Shi, Xianglin

    2015-01-09

    Highlights: • Short term exposure of cells to arsenic causes ROS generation. • Chronical exposure of cells to arsenic causes malignant cell transformation. • Inhibition of ROS generation reduces cell transformation by arsenic. • Arsenic-transformed cells exhibit reduced capacity of generating ROS. • Arsenic-transformed cells exhibit increased levels of antioxidants. - Abstract: Arsenic is an environmental carcinogen, its mechanisms of carcinogenesis remain to be investigated. Reactive oxygen species (ROS) are considered to be important. A previous study (Carpenter et al., 2011) has measured ROS level in human lung bronchial epithelial (BEAS-2B) cells and arsenic-transformed BEAS-2B cells and found that ROS levels were higher in transformed cells than that in parent normal cells. Based on these observations, the authors concluded that cell transformation induced by arsenic is mediated by increased cellular levels of ROS. This conclusion is problematic because this study only measured the basal ROS levels in transformed and parent cells and did not investigate the role of ROS in the process of arsenic-induced cell transformation. The levels of ROS in arsenic-transformed cells represent the result and not the cause of cell transformation. Thus question concerning whether ROS are important in arsenic-induced cell transformation remains to be answered. In the present study, we used expressions of catalase (antioxidant against H{sub 2}O{sub 2}) and superoxide dismutase 2 (SOD2, antioxidant against O{sub 2}{sup ·−}) to decrease ROS level and investigated their role in the process of arsenic-induced cell transformation. Our results show that inhibition of ROS by antioxidant enzymes decreased arsenic-induced cell transformation, demonstrating that ROS are important in this process. We have also shown that in arsenic-transformed cells, ROS generation was lower and levels of antioxidants are higher than those in parent cells, in a disagreement with the previous report. The present study has also shown that the arsenic-transformed cells acquired apoptosis resistance. The inhibition of catalase to increase ROS level restored apoptosis capability of arsenic-transformed BEAS-2B cells, further showing that ROS levels are low in these cells. The apoptosis resistance due to the low ROS levels may increase cells proliferation, providing a favorable environment for tumorigenesis of arsenic-transformed cells.

  13. Nondestructive determination of plutonium mass in spent fuel: prelliminary modeling results using the passive neutron Albedo reactivity technique

    SciTech Connect (OSTI)

    Evans, Louise G; Tobin, Stephen J; Schear, Melissa A; Menlove, Howard O; Lee, Sang Y; Swinhoe, Martyn T

    2009-01-01

    There are a variety of motivations for quantifying plutonium (Pu) in spent fuel assemblies by means of nondestructive assay (NDA) including the following: strengthening the capability of the International Atomic Energy Agency (LAEA) to safeguard nuclear facilities, quantifying shipper/receiver difference, determining the input accountability value at pyrochemical processing facilities, providing quantitative input to burnup credit and final safeguards measurements at a long-term repository. In order to determine Pu mass in spent fuel assemblies, thirteen NDA techniques were identified that provide information about the composition of an assembly. A key motivation of the present research is the realization that none of these techniques, in isolation, is capable of both (1) quantifying the Pu mass of an assembly and (2) detecting the diversion of a significant number of rods. It is therefore anticipated that a combination of techniques will be required. A 5 year effort funded by the Next Generation Safeguards Initiative (NGSI) of the U.S. DOE was recently started in pursuit of these goals. The first two years involves researching all thirteen techniques using Monte Carlo modeling while the final three years involves fabricating hardware and measuring spent fuel. Here, we present the work in two main parts: (1) an overview of this NGSI effort describing the motivations and approach being taken; (2) The preliminary results for one of the NDA techniques - Passive Neutron Albedo Reactivity (PNAR). The PNAR technique functions by using the intrinsic neutron emission of the fuel (primarily from the spontaneous fission of curium) to self-interrogate any fissile material present. Two separate measurements of the spent fuel are made, both with and without cadmium (Cd) present. The ratios of the Singles, Doubles and Triples count rates obtained in each case are analyzed; known as the Cd ratio. The primary differences between the two measurements are the neutron energy spectrum and fluence in the spent fuel. By varying the thickness of the cadmium layer surrounding the spent fuel, a high and a low neutron-energy-measurement condition can be produced. The neutron detectors can be used to detect total neutrons (Singles) and/or Doubles and/or Triples. If the geometry of the measurement situation is unchanged between the two measurements, the change in the Cd ratio between these two measurements can be attributed to a change in the fissile content of the sample.

  14. Involvement of reactive oxygen species in brominated diphenyl ether-47-induced inflammatory cytokine release from human extravillous trophoblasts in vitro

    SciTech Connect (OSTI)

    Park, Hae-Ryung Kamau, Patricia W.; Loch-Caruso, Rita

    2014-01-15

    Polybrominated diphenyl ethers (PBDEs) are widely used flame retardant compounds. Brominated diphenyl ether (BDE)-47 is one of the most prevalent PBDE congeners found in human breast milk, serum and placenta. Despite the presence of PBDEs in human placenta, effects of PBDEs on placental cell function are poorly understood. The present study investigated BDE-47-induced reactive oxygen species (ROS) formation and its role in BDE-47-stimulated proinflammatory cytokine release in a first trimester human extravillous trophoblast cell line, HTR-8/SVneo. Exposure of HTR-8/SVneo cells for 4 h to 20 ?M BDE-47 increased ROS generation 1.7 fold as measured by the dichlorofluorescein (DCF) assay. Likewise, superoxide anion production increased approximately 5 fold at 10 and 15 ?M and 9 fold at 20 ?M BDE-47 with a 1-h exposure, as measured by cytochrome c reduction. BDE-47 (10, 15 and 20 ?M) decreased the mitochondrial membrane potential by 4764.5% at 4, 8 and 24 h as assessed with the fluorescent probe Rh123. Treatment with 15 and 20 ?M BDE-47 stimulated cellular release and mRNA expression of IL-6 and IL-8 after 12 and 24-h exposures: the greatest increases were a 35-fold increased mRNA expression at 12 h and a 12-fold increased protein concentration at 24 h for IL-6. Antioxidant treatments (deferoxamine mesylate, ()?-tocopherol, or tempol) suppressed BDE-47-stimulated IL-6 release by 54.1%, 56.3% and 37.7%, respectively, implicating a role for ROS in the regulation of inflammatory pathways in HTR-8/SVneo cells. Solvent (DMSO) controls exhibited statistically significantly decreased responses compared with non-treated controls for IL-6 release and IL-8 mRNA expression, but these responses were not consistent across experiments and times. Nonetheless, it is possible that DMSO (used to dissolve BDE-47) may have attenuated the stimulatory actions of BDE-47 on cytokine responses. Because abnormal activation of proinflammatory responses can disrupt trophoblast functions necessary for placental development and successful pregnancy, further investigation is warranted of the impact of ROS and BDE-47 on trophoblast cytokine responses. - Highlights: BDE-47 induced ROS overproduction and mitochondrial dysfunction. BDE-47 stimulated production of proinflammatory cytokines. Antioxidant treatment reduced BDE-47-stimulated ROS generation and cytokine release.

  15. Predicting susceptibility of alloy 600 to intergranular stress corrosion cracking using a modified electrochemical potentiokinetic reactivation test

    SciTech Connect (OSTI)

    Ahn, M.K.; Kwon, H.S.; Lee, J.H.

    1995-06-01

    Modified double-loop electrochemical potentiokinetic reactivation (DL-EPR) tests were applied to evaluate the degree of sensitization (DOS) for alloy 600 aged at 700 C. Results of the modified DL-EPR test were compared to intergranular stress corrosion cracking (IGSCC) susceptibilities determined in deaerated 0.01 M sodium tetrathionate under deformation at a constant strain rate of 0.93 {times} 10{sup {minus}6}/s. By analyzing the effects of solution concentration, temperature, and scan rate on the electrochemical response in the EPR tests and the morphologies, the optimal modified DL-EPR test condition for alloy 600 was obtained in 0.01 M sulfuric acid + 10 ppm potassium thiocyanate at 25 C and at a scan rate of 0.5 mV/s. The standard DL-EPR test, performed under conditions of 0.5 M H{sub 2}SO{sub 4} + 0.01 M KCNS at 30 C and a scan rate of 1.67 mV/s, provided very poor discriminating power for various DOS of alloy 600 because general and pitting corrosion occurred, in addition to intergranular corrosion. The modified test, however, was highly discriminating because of its highly selective corrosion attack at grain boundaries. IGSCC occurred in samples of alloy 600 aged for < 20 h, and susceptibility to IGSCC{sub s} increased with decreasing aging times up to 1 h, showing maximum IGSCC{sub s} in the sample aged for 1 h. IGSCC{sub s} for the alloy was found to be associated closely with the chromium-depleted profile across grain boundaries. The deeper and narrower chromium-depleted zone produced greater IGSCC{sub s}. It was demonstrated that DOS measured by the modified DL-EPR test was correlated more closely with IGSCC{sub s} than was DOS measured by the standard EPR test. This correlation resulted from the fact that the modified EPR test selectively attacked the more deeply chromium-depleted regions in comparison to the standard EPR test.

  16. Generation and reactivity of putative support systems, Ce-Al neutral binary oxide nanoclusters: CO oxidation and CH bond activation

    SciTech Connect (OSTI)

    Wang, Zhe-Chen; Yin, Shi; Bernstein, Elliot R.

    2013-11-21

    Both ceria (CeO{sub 2}) and alumina (Al{sub 2}O{sub 3}) are very important catalyst support materials. Neutral binary oxide nanoclusters (NBONCs), Ce{sub x}Al{sub y}O{sub z}, are generated and detected in the gas phase and their reactivity with carbon monoxide (CO) and butane (C{sub 4}H{sub 10}) is studied. The very active species CeAlO{sub 4}{sup } can react with CO and butane via O atom transfer (OAT) and H atom transfer (HAT), respectively. Other Ce{sub x}Al{sub y}O{sub z} NBONCs do not show reactivities toward CO and C{sub 4}H{sub 10}. The structures, as well as the reactivities, of Ce{sub x}Al{sub y}O{sub z} NBONCs are studied theoretically employing density functional theory (DFT) calculations. The ground state CeAlO{sub 4}{sup } NBONC possesses a kite-shaped structure with an O{sub t}CeO{sub b}O{sub b}AlO{sub t} configuration (O{sub t}, terminal oxygen; O{sub b}, bridging oxygen). An unpaired electron is localized on the O{sub t} atom of the AlO{sub t} moiety rather than the CeO{sub t} moiety: this O{sub t} centered radical moiety plays a very important role for the reactivity of the CeAlO{sub 4}{sup } NBONC. The reactivities of Ce{sub 2}O{sub 4}, CeAlO{sub 4}{sup }, and Al{sub 2}O{sub 4} toward CO are compared, emphasizing the importance of a spin-localized terminal oxygen for these reactions. Intramolecular charge distributions do not appear to play a role in the reactivities of these neutral clusters, but could be important for charged isoelectronic BONCs. DFT studies show that the reaction of CeAlO{sub 4}{sup } with C{sub 4}H{sub 10} to form the CeAlO{sub 4}HC{sub 4}H{sub 9}{sup } encounter complex is barrierless. While HAT processes have been previously characterized for cationic and anionic oxide clusters, the reported study is the first observation of a HAT process supported by a ground state neutral oxide cluster. Mechanisms for catalytic oxidation of CO over surfaces of Al{sub x}O{sub y}/M{sub m}O{sub n} or M{sub m}O{sub n}/Al{sub x}O{sub y} materials are proposed consistent with the presented experimental and theoretical results.

  17. Polymer/organosilica nanocomposites based on polyimide with benzimidazole linkages and reactive organoclay containing isoleucine amino acid: Synthesis, characterization and morphology properties

    SciTech Connect (OSTI)

    Mallakpour, Shadpour; Nanotechnology and Advanced Materials Institute, Isfahan University of Technology, Isfahan 84156-83111, Islamic Republic of Iran ; Dinari, Mohammad

    2012-09-15

    Highlights: ? A reactive organoclay was formed using L-isoleucine amino acid as a swelling agent. ? Polyimide was synthesized from benzimidazole diamine and pyromellitic dianhydride. ? Imide and benzimidazole groups assured the thermal stability of the nanocomposites. ? Nanocomposite films were prepared by an in situ polymerization reaction. ? The TEM micrographs of nanocomposites revealed well-exfoliated structures. -- Abstract: Polyimidesilica nanocomposites are attractive hybrid architectures that possess excellent mechanical, thermal and chemical properties. But, the dispersion of inorganic domains in the polymer matrix and the compatibility between the organic and inorganic phases are critical factors in these hybrid systems. In this investigation, a reactive organoclay was prepared via ion exchange reaction between protonated form of difunctional L-isoleucine amino acid as a swelling agent and Cloisite Na{sup +} montmorillonite. Amine functional groups of this swelling agent formed an ionic bond with the negatively charged silicates, whereas the remaining acid functional groups were available for further interaction with polymer chains. Then organo-soluble polyimide (PI) have been successfully synthesized from the reaction of 2-(3,5-diaminophenyl)-benzimidazole and pyromellitic dianhydride in N,N-dimethylacetamide. Finally, PI/organoclay nanocomposite films enclosing 1%, 3%, 5%, 7% and 10% of synthesized organoclay were successfully prepared by an in situ polymerization reaction through thermal imidization. The synthesized hybrid materials were subsequently characterized by Fourier transform infrared spectroscopy, X-ray diffraction, electron microscopy, and thermogravimetric analysis techniques. The PI/organoclay nanocomposite films have good optical transparencies and the mechanical properties were substantially improved by the incorporation of the reactive organoclay.

  18. PLUVIUS: a generalized one-dimensional model of reactive pollutant behavior, including dry deposition, precipitation formation, and wet removal. Second edition

    SciTech Connect (OSTI)

    Easter, R.C.; Hales, J.M.

    1984-11-01

    This report is a second-edition user's manual for the PLUVIUS reactive-storm model. The PLUVIUS code simulates the formation of storm systems of a variety of types, and characterizes the behavior of air pollutants as they flow through, react within, and are scavenged by the storms. The computer code supplied with this report is known as PLUVIUS MOD 5.0, and is a substantial improvement over the MOD 3.1 version given in the original user's manual. Example applications of MOD 5.0 are given in the report to facilitate rapid application of the code for a variety of specific uses. 22 references, 7 figures, 48 tables.

  19. The effect of the composition of plutonium loaded on the reactivity change and the isotopic composition of fuel produced in a fast reactor

    SciTech Connect (OSTI)

    Blandinskiy, V. Yu.

    2014-12-15

    This paper presents the results of a numerical investigation into burnup and breeding of nuclides in metallic fuel consisting of a mixture of plutonium and depleted uranium in a fast reactor with sodium coolant. The feasibility of using plutonium contained in spent nuclear fuel from domestic thermal reactors and weapons-grade plutonium is discussed. It is shown that the largest production of secondary fuel and the least change in the reactivity over the reactor lifetime can be achieved when employing plutonium contained in spent nuclear fuel from a reactor of the RBMK-1000 type.

  20. Catalytic steam gasification reactivity of HyperCoals produced from different rank of coals at 600-775{degree}C

    SciTech Connect (OSTI)

    Atul Sharma; Ikuo Saito; Toshimasa Takanohashi

    2008-11-15

    HyperCoal is a clean coal with ash content <0.05 wt %. HyperCoals were prepared from a brown coal, a sub-bituminous coal, and a bituminous raw coal by solvent extraction method. Catalytic steam gasification of these HyperCoals was carried out with K{sub 2}CO{sub 3} at 775, 700, 650, and 600 {degree}C, and their rates were compared. HyperCoals produced from low-rank coals were more reactive than those produced from the high-rank coals. XRD measurements were carried out to understand the difference in gasification reactivity of HyperCoals. Arrhenius plot of ln (k) vs 1/T in the temperature range 600-825{degree}C was a curve rather than a straight line. The point of change was observed at 700{degree}C for HyperCoals from low-rank coals and at 775{degree}C for HyperCoals from high-rank coals. Using HyperCoal produced from low-rank coals as feedstock, steam gasification of coal may be possible at temperatures less than 650{degree}C. 22 refs., 6 figs., 2 tabs.